N-(4-methylphenyl)-N'-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanediamide

• ChemBase编号: 402393
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(CC(=O)NCc1ccc(CN2CCCC2)cc1)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C22H27N3O2/c1-17-4-10-20(11-5-17)24-22(27)14-21(26)23-15-18-6-8-19(9-7-18)16-25-12-2-3-13-25/h4-11H,2-3,12-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: HBVJGWNNRSSJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-N'-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanediamide
• IUPAC传统名: N-(4-methylphenyl)-N'-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanediamide
• 别名: N-(4-methylphenyl)-N'-[4-(pyrrolidin-1-ylmethyl)benzyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.204772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2447954
• LogD (pH = 7.4): 1.1330634
• Log P: 3.105007
• 摩尔折射率: 109.7215 cm^3
• 极化性: 41.461178 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: 3.06
• LOG S: -4.48
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7