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

• ChemBase编号: 824862
• 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)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C24H38N4O/c29-24(22-9-6-12-25-18-22)28(17-16-26-13-4-1-5-14-26)20-21-8-7-15-27(19-21)23-10-2-3-11-23/h6,9,12,18,21,23H,1-5,7-8,10-11,13-17,19-20H2
• InChIKey: NCYYAGQPBFIGIJ-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-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-(2-piperidin-1-ylethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2179756
• LogD (pH = 7.4): -0.34034163
• Log P: 2.806242
• 摩尔折射率: 119.5175 cm^3
• 极化性: 46.286285 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: 3.01
• LOG S: -4.68
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7