N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 653428
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N(C(=O)c1ncc(cc1)O)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H30N4O2/c28-21-7-8-22(25-15-21)23(29)27(17-19-4-3-11-24-14-19)16-18-9-12-26(13-10-18)20-5-1-2-6-20/h3-4,7-8,11,14-15,18,20,28H,1-2,5-6,9-10,12-13,16-17H2
• InChIKey: QNMKGLAKEDXZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.816508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6120505
• LogD (pH = 7.4): 1.0476567
• Log P: 1.5393844
• 摩尔折射率: 113.5198 cm^3
• 极化性: 43.732883 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: 2.49
• LOG S: -2.9
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6