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

• ChemBase编号: 337376
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C(=O)(c1ncccc1O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Oc1cccnc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H30N4O2/c28-21-8-4-12-25-22(21)23(29)27(17-19-5-3-11-24-15-19)16-18-9-13-26(14-10-18)20-6-1-2-7-20/h3-5,8,11-12,15,18,20,28H,1-2,6-7,9-10,13-14,16-17H2
• InChIKey: RILHJFCWYMCUME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5194016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2956972
• LogD (pH = 7.4): 1.925791
• Log P: 2.238405
• 摩尔折射率: 113.5198 cm^3
• 极化性: 43.735046 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.21
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6