N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 551289
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(c2ccc(cc2)OC)(CNC(=O)CC2CNCC2)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CC1CNCC1
• InChI: InChI=1S/C19H28N2O2/c1-23-17-6-4-16(5-7-17)19(9-2-3-10-19)14-21-18(22)12-15-8-11-20-13-15/h4-7,15,20H,2-3,8-14H2,1H3,(H,21,22)
• InChIKey: ZUDJZINMLUTJJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-(pyrrolidin-3-yl)acetamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.889077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0979061
• LogD (pH = 7.4): -1.0054896
• Log P: 2.1428003
• 摩尔折射率: 91.7916 cm^3
• 极化性: 36.22151 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.63
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6