1-(3-methoxypropanoyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 430529
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCOC)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H28N2O3/c1-17-6-3-7-18(14-17)19-8-4-10-21(15-19)24-23(27)20-9-5-12-25(16-20)22(26)11-13-28-2/h3-4,6-8,10,14-15,20H,5,9,11-13,16H2,1-2H3,(H,24,27)
• InChIKey: SQQTUXXDKUKEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropanoyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(3-methoxypropanoyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-methoxypropanoyl)-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3039217
• LogD (pH = 7.4): 3.3039217
• Log P: 3.3039217
• 摩尔折射率: 112.0947 cm^3
• 极化性: 43.83263 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.91
• LOG S: -5.1
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5