N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-hydroxycyclopentane-1-carboxamide

• ChemBase编号: 656826
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2(O)CCCC2)cccn1
• Canonical SMILES: O=C(C1(O)CCCC1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-23(15-16-8-3-2-4-9-16)18-17(10-7-13-21-18)14-22-19(24)20(25)11-5-6-12-20/h2-4,7-10,13,25H,5-6,11-12,14-15H2,1H3,(H,22,24)
• InChIKey: UIJQAPRVBZGHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-hydroxycyclopentane-1-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-hydroxycyclopentane-1-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-hydroxycyclopentanecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.784699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2041843
• LogD (pH = 7.4): 2.8690798
• Log P: 2.8927639
• 摩尔折射率: 99.3282 cm^3
• 极化性: 37.829193 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.43
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6