N-[3-({[(4-phenylphenyl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

• ChemBase编号: 698790
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCc1ccc(c2ccccc2)cc1)N1CCCC1
• Canonical SMILES: CC(=O)Nc1cc(CNCc2ccc(cc2)c2ccccc2)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H29N3O2/c1-20(31)29-26-16-22(15-25(17-26)27(32)30-13-5-6-14-30)19-28-18-21-9-11-24(12-10-21)23-7-3-2-4-8-23/h2-4,7-12,15-17,28H,5-6,13-14,18-19H2,1H3,(H,29,31)
• InChIKey: ANPOUPJVJNRLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(4-phenylphenyl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• IUPAC传统名: N-[3-({[(4-phenylphenyl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• 别名: N-[3-{[(4-biphenylylmethyl)amino]methyl}-5-(1-pyrrolidinylcarbonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.915451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3302573
• LogD (pH = 7.4): 3.0643098
• Log P: 3.8447933
• 摩尔折射率: 130.3306 cm^3
• 极化性: 50.46936 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -6.24
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7