N-[4-(3-methoxyphenyl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 746275
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)Cc1cnccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1Cc1cccnc1
• InChI: InChI=1S/C24H25N3O2/c1-29-22-7-2-6-20(15-22)19-9-11-21(12-10-19)26-24(28)23-8-4-14-27(23)17-18-5-3-13-25-16-18/h2-3,5-7,9-13,15-16,23H,4,8,14,17H2,1H3,(H,26,28)
• InChIKey: FPTMORHFHSNUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-(3-pyridinylmethyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.309546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.123638
• LogD (pH = 7.4): 3.5444965
• Log P: 3.7165632
• 摩尔折射率: 115.6914 cm^3
• 极化性: 45.57257 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: 3.91
• LOG S: -4.0
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5