2-(cyclopentylmethyl)-N-(2-hydroxy-2-phenylethyl)-N,6-dimethyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 722329
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C28H33N3O3/c1-20-15-25(32)27(28(34)30(2)19-26(33)23-12-4-3-5-13-23)24(16-21-9-6-7-10-21)31(20)18-22-11-8-14-29-17-22/h3-5,8,11-15,17,21,26,33H,6-7,9-10,16,18-19H2,1-2H3
• InChIKey: QMTBTJFZNNQSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-N-(2-hydroxy-2-phenylethyl)-N,6-dimethyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-N-(2-hydroxy-2-phenylethyl)-N,6-dimethyl-4-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-N-(2-hydroxy-2-phenylethyl)-N,6-dimethyl-4-oxo-1-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.092556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5611515
• LogD (pH = 7.4): 3.5689573
• Log P: 3.5690582
• 摩尔折射率: 136.3434 cm^3
• 极化性: 51.419933 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.11
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8