N-[4-({[3-(pyrrolidin-1-yl)propyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 444508
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(CCCNC(=O)Cc2ccc(NC(=O)CCC)cc2)CCCC1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCCN1CCCC1
• InChI: InChI=1S/C19H29N3O2/c1-2-6-18(23)21-17-9-7-16(8-10-17)15-19(24)20-11-5-14-22-12-3-4-13-22/h7-10H,2-6,11-15H2,1H3,(H,20,24)(H,21,23)
• InChIKey: KOOYGJPFSRGYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[3-(pyrrolidin-1-yl)propyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[3-(pyrrolidin-1-yl)propyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-(4-{2-oxo-2-[(3-pyrrolidin-1-ylpropyl)amino]ethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.174473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4426962
• LogD (pH = 7.4): -0.038580943
• Log P: 1.8949442
• 摩尔折射率: 98.6009 cm^3
• 极化性: 37.46725 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.44
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9