N-[3-(3-methylbenzamido)phenyl]-6-oxo-1-propylpiperidine-3-carboxamide

• ChemBase编号: 500354
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)CCC(C(=O)Nc2cc(NC(=O)c3cc(ccc3)C)ccc2)C1)CCC
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)Nc1cccc(c1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H27N3O3/c1-3-12-26-15-18(10-11-21(26)27)23(29)25-20-9-5-8-19(14-20)24-22(28)17-7-4-6-16(2)13-17/h4-9,13-14,18H,3,10-12,15H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: YPDHTYKRBJOOFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylbenzamido)phenyl]-6-oxo-1-propylpiperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylbenzamido)phenyl]-6-oxo-1-propylpiperidine-3-carboxamide
• 别名: N-{3-[(3-methylbenzoyl)amino]phenyl}-6-oxo-1-propylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.520829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3862257
• LogD (pH = 7.4): 3.3862255
• Log P: 3.386226
• 摩尔折射率: 115.9661 cm^3
• 极化性: 42.95025 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.69
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6