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

• ChemBase编号: 502030
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(c3ccccc3)ccc2)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-2-23-15-19(11-12-20(23)24)21(25)22-14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-10,13,19H,2,11-12,14-15H2,1H3,(H,22,25)
• InChIKey: SDLKCVUDTMJMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-oxo-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-oxo-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• 别名: N-(3-biphenylylmethyl)-1-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.806082
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6125271
• LogD (pH = 7.4): 2.6125274
• Log P: 2.6125274
• 摩尔折射率: 99.0578 cm^3
• 极化性: 39.562634 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: 2.64
• LOG S: -3.91
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5