N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 364486
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: n1[nH]c(cc1CNC(=O)C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C24H35N5O/c1-19-16-22(27-26-19)17-25-24(30)21-8-5-12-29(18-21)23-10-14-28(15-11-23)13-9-20-6-3-2-4-7-20/h2-4,6-7,16,21,23H,5,8-15,17-18H2,1H3,(H,25,30)(H,26,27)
• InChIKey: AMIAABFNFJQKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.085913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2233057
• LogD (pH = 7.4): -0.82619417
• Log P: 2.185552
• Molar Refractivity: 122.6811 cm^3
• Polarizability: 47.00675 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -4.31
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 7