N-(2-cyclopentyl-2-phenylethyl)pyridine-3-carboxamide

• ChemBase编号: 480123
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: C(=O)(c1cnccc1)NCC(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(c1cccnc1)NCC(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C19H22N2O/c22-19(17-11-6-12-20-13-17)21-14-18(16-9-4-5-10-16)15-7-2-1-3-8-15/h1-3,6-8,11-13,16,18H,4-5,9-10,14H2,(H,21,22)
• InChIKey: MFFAGAHZYLSETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclopentyl-2-phenylethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-cyclopentyl-2-phenylethyl)pyridine-3-carboxamide
• 别名: N-(2-cyclopentyl-2-phenylethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.839054
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.359892
• LogD (pH = 7.4): 3.364931
• Log P: 3.3649962
• 摩尔折射率: 88.2648 cm^3
• 极化性: 34.031147 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.64
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5