(3R,5S)-N-butyl-5-[(4-methylpiperazin-1-yl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 733145
• Molecular Formular: C22H37N5O
• Molecular Mass: 387.56208
• Monoisotopic Mass: 387.29981083
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](CN2CCN(CC2)C)CN(C1)Cc1ccncc1
• InChI: InChI=1S/C22H37N5O/c1-3-4-7-24-22(28)21-14-20(16-26-12-10-25(2)11-13-26)17-27(18-21)15-19-5-8-23-9-6-19/h5-6,8-9,20-21H,3-4,7,10-18H2,1-2H3,(H,24,28)/t20-,21-/m1/s1
• InChIKey: XLBNNVFWXDSVMB-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-butyl-5-[(4-methylpiperazin-1-yl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-butyl-5-[(4-methylpiperazin-1-yl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-butyl-5-[(4-methyl-1-piperazinyl)methyl]-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.777101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.5418677
• LogD (pH = 7.4): -1.2393402
• Log P: 1.1923378
• Molar Refractivity: 115.3426 cm^3
• Polarizability: 45.071976 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -0.6
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 6