N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 641113
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: C(=O)(c1c(nccc1)C)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1ncccc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H32N4O/c1-19-23(9-5-13-26-19)24(29)28(18-21-6-4-12-25-16-21)17-20-10-14-27(15-11-20)22-7-2-3-8-22/h4-6,9,12-13,16,20,22H,2-3,7-8,10-11,14-15,17-18H2,1H3
• InChIKey: RGUMBIACABSCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-methyl-N-(3-pyridinylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0373919
• LogD (pH = 7.4): 0.03166656
• Log P: 2.5338454
• Molar Refractivity: 116.5024 cm^3
• Polarizability: 44.894844 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -3.37
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6