N-{4-[3-(1-methylpiperidin-3-yl)propanamido]phenyl}pentanamide

• ChemBase编号: 498391
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CC(CCC(=O)Nc2ccc(NC(=O)CCCC)cc2)CCC1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C20H31N3O2/c1-3-4-7-19(24)21-17-9-11-18(12-10-17)22-20(25)13-8-16-6-5-14-23(2)15-16/h9-12,16H,3-8,13-15H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: NJTOCDAMRJYISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3-(1-methylpiperidin-3-yl)propanamido]phenyl}pentanamide
• IUPAC传统名: N-{4-[3-(1-methylpiperidin-3-yl)propanamido]phenyl}pentanamide
• 别名: N-(4-{[3-(1-methylpiperidin-3-yl)propanoyl]amino}phenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 14.037773
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0075908666
• LogD (pH = 7.4): 1.5414727
• Log P: 3.2360895
• 摩尔折射率: 104.4383 cm^3
• 极化性: 39.299877 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.11
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8