N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(pyridin-3-yl)propanamide

• ChemBase编号: 521951
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: C(=O)(N(C1CCCC1)CC#Cc1ccccc1)CCc1cnccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C22H24N2O/c25-22(15-14-20-10-6-16-23-18-20)24(21-12-4-5-13-21)17-7-11-19-8-2-1-3-9-19/h1-3,6,8-10,16,18,21H,4-5,12-15,17H2
• InChIKey: MZMOUGFOAPKAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(pyridin-3-yl)propanamide
• 别名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.939407
• LogD (pH = 7.4): 4.029997
• Log P: 4.0313187
• 摩尔折射率: 98.083 cm^3
• 极化性: 38.674793 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.88
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7