3-(aminomethyl)-N-[4-(4-methoxyphenyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 611292
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CC(CC1)CN)Nc1ccc(c2ccc(cc2)OC)cc1
• Canonical SMILES: NCC1CCN(C1)C(=O)Nc1ccc(cc1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H23N3O2/c1-24-18-8-4-16(5-9-18)15-2-6-17(7-3-15)21-19(23)22-11-10-14(12-20)13-22/h2-9,14H,10-13,20H2,1H3,(H,21,23)
• InChIKey: RWRSQUGUEGCQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(aminomethyl)-N-[4-(4-methoxyphenyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(aminomethyl)-N-[4-(4-methoxyphenyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(aminomethyl)-N-(4'-methoxybiphenyl-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.40284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.926149
• LogD (pH = 7.4): -0.21184842
• Log P: 2.0830834
• 摩尔折射率: 96.4905 cm^3
• 极化性: 37.98898 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.48
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4