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

• ChemBase编号: 641113
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-methyl-N-(3-pyridinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0373919
• LogD (pH = 7.4): 0.03166656
• Log P: 2.5338454
• 摩尔折射率: 116.5024 cm^3
• 极化性: 44.894844 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.37
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6