6-oxo-N-[(3-phenylphenyl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 627499
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(CC(C(=O)NCc2cc(c3ccccc3)ccc2)CCC1=O)C(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C(C)C)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-16(2)24-15-20(11-12-21(24)25)22(26)23-14-17-7-6-10-19(13-17)18-8-4-3-5-9-18/h3-10,13,16,20H,11-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: LEXNYFSWZONGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(3-phenylphenyl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-6-oxo-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• 别名: N-(biphenyl-3-ylmethyl)-1-isopropyl-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.836673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.029102
• LogD (pH = 7.4): 3.0291023
• Log P: 3.0291023
• 摩尔折射率: 103.4766 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.31
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5