N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 539492
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C24H38N4O/c29-24(22-10-12-25-13-11-22)28(18-17-26-14-4-1-5-15-26)20-21-7-6-16-27(19-21)23-8-2-3-9-23/h10-13,21,23H,1-9,14-20H2
• InChIKey: NOMMQGUCGJFSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]pyridine-4-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[2-(1-piperidinyl)ethyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.240194
• LogD (pH = 7.4): -0.37372854
• Log P: 2.806242
• 摩尔折射率: 119.5175 cm^3
• 极化性: 46.28564 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -2.31
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7