(3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 691841
• Molecular Formular: C28H38N6O
• Molecular Mass: 474.64092
• Monoisotopic Mass: 474.31070987
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN1CCN(CC1)C[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C28H38N6O/c1-32-10-12-33(13-11-32)18-23-15-26(28(35)30-9-8-27-16-29-21-31-27)20-34(19-23)17-22-6-7-24-4-2-3-5-25(24)14-22/h2-7,14,16,21,23,26H,8-13,15,17-20H2,1H3,(H,29,31)(H,30,35)/t23-,26-/m1/s1
• InChIKey: HVMDTLBKVCINFI-ZEQKJWHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-[(4-methyl-1-piperazinyl)methyl]-1-(2-naphthylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.742598
• LogD (pH = 7.4): -1.1345766
• Log P: 2.0000756
• Molar Refractivity: 141.8207 cm^3
• Polarizability: 56.237354 Å^3
• Polar Surface Area: 67.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -2.24
• Polar Surface Area: 67.5 Å^2
• Rotatable Bonds: 8