N-[4-(3-methoxyphenyl)phenyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 676629
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C1CCN(CC1)C
• InChI: InChI=1S/C24H31N3O2/c1-26-15-12-21(13-16-26)27-14-4-7-23(27)24(28)25-20-10-8-18(9-11-20)19-5-3-6-22(17-19)29-2/h3,5-6,8-11,17,21,23H,4,7,12-16H2,1-2H3,(H,25,28)
• InChIKey: DSLDCBPVPPZQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-(1-methyl-4-piperidinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.309838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0693842
• LogD (pH = 7.4): 1.4550048
• Log P: 3.2365687
• 摩尔折射率: 118.6868 cm^3
• 极化性: 46.88736 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -2.7
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4