N-[2-(4-methoxyphenyl)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 508783
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1Cc1ccncc1
• InChI: InChI=1S/C24H25N3O2/c1-29-20-10-8-19(9-11-20)21-5-2-3-6-22(21)26-24(28)23-7-4-16-27(23)17-18-12-14-25-15-13-18/h2-3,5-6,8-15,23H,4,7,16-17H2,1H3,(H,26,28)
• InChIKey: TYGSDYHZOVKFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-(4-pyridinylmethyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.797182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8350406
• LogD (pH = 7.4): 3.423183
• Log P: 3.7165632
• 摩尔折射率: 115.6914 cm^3
• 极化性: 45.573013 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.56
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5