N-cyclopentyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)pyridine-3-carboxamide

• ChemBase编号: 600193
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: C(=O)(c1c(nccc1)C)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: Cc1ncccc1C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H22N2O/c1-17-20(14-7-15-22-17)21(24)23(19-12-5-6-13-19)16-8-11-18-9-3-2-4-10-18/h2-4,7,9-10,14-15,19H,5-6,12-13,16H2,1H3
• InChIKey: SFVBQXPLADBPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)pyridine-3-carboxamide
• 别名: N-cyclopentyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6939733
• LogD (pH = 7.4): 3.7373705
• Log P: 3.7379549
• 摩尔折射率: 94.0221 cm^3
• 极化性: 36.532166 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 3.19
• LOG S: -4.25
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5