6-oxo-N-[(3-phenylphenyl)methyl]-1-propylpiperidine-3-carboxamide

• ChemBase编号: 851059
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(c3ccccc3)ccc2)C1)CCC
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-2-13-24-16-20(11-12-21(24)25)22(26)23-15-17-7-6-10-19(14-17)18-8-4-3-5-9-18/h3-10,14,20H,2,11-13,15-16H2,1H3,(H,23,26)
• InChIKey: PQESLYLHUCVPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(3-phenylphenyl)methyl]-1-propylpiperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[(3-phenylphenyl)methyl]-1-propylpiperidine-3-carboxamide
• 别名: N-(biphenyl-3-ylmethyl)-6-oxo-1-propylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.836676
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1350496
• LogD (pH = 7.4): 3.1350496
• Log P: 3.1350496
• 摩尔折射率: 103.5818 cm^3
• 极化性: 41.40863 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.46
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6