N-[3-(3-methylphenyl)phenyl]-1-propanoylpiperidine-3-carboxamide

• ChemBase编号: 750048
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CC)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H26N2O2/c1-3-21(25)24-12-6-10-19(15-24)22(26)23-20-11-5-9-18(14-20)17-8-4-7-16(2)13-17/h4-5,7-9,11,13-14,19H,3,6,10,12,15H2,1-2H3,(H,23,26)
• InChIKey: FAANLLHRQMLJGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834167
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9415662
• LogD (pH = 7.4): 3.9415662
• Log P: 3.9415665
• 摩尔折射率: 105.5688 cm^3
• 极化性: 41.32021 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.37
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3