N-(2,4-dimethylpentan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 350750
• Molecular Formular: C24H40N4O
• Molecular Mass: 400.6006
• Monoisotopic Mass: 400.32021192
• SMILES: C(=O)(NC(C(C)C)C(C)C)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: CC(C(C(C)C)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C24H40N4O/c1-18(2)23(19(3)4)26-24(29)21-8-6-12-28(17-21)22-9-13-27(14-10-22)16-20-7-5-11-25-15-20/h5,7,11,15,18-19,21-23H,6,8-10,12-14,16-17H2,1-4H3,(H,26,29)
• InChIKey: GSZSPWNXSPQXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylpentan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2,4-dimethylpentan-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(1-isopropyl-2-methylpropyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6676008
• LogD (pH = 7.4): 0.27238762
• Log P: 2.9179013
• Molar Refractivity: 120.0003 cm^3
• Polarizability: 47.236477 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -3.18
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7