N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(thiophen-2-yl)butanamide

• ChemBase编号: 315196
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: N1(CC(CN(C(=O)CCCc2sccc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCCc1cccs1
• InChI: InChI=1S/C20H26N2OS/c1-21(20(23)11-5-9-19-10-6-14-24-19)15-17-12-13-22(16-17)18-7-3-2-4-8-18/h2-4,6-8,10,14,17H,5,9,11-13,15-16H2,1H3
• InChIKey: CDOKCAUJVDFEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(thiophen-2-yl)butanamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-4-(2-thienyl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8774192
• LogD (pH = 7.4): 4.02666
• Log P: 4.0289373
• 摩尔折射率: 101.2949 cm^3
• 极化性: 38.608383 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7