1-(2-hydroxyethyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 677945
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(C(=O)NCc2cc(c3ccccc3)ccc2)CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c24-13-12-23-11-5-10-20(16-23)21(25)22-15-17-6-4-9-19(14-17)18-7-2-1-3-8-18/h1-4,6-9,14,20,24H,5,10-13,15-16H2,(H,22,25)
• InChIKey: YWMFUZSYMQEOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• 别名: N-(biphenyl-3-ylmethyl)-1-(2-hydroxyethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4144945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.693862
• LogD (pH = 7.4): 0.88957196
• Log P: 2.5175176
• 摩尔折射率: 100.976 cm^3
• 极化性: 40.518036 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.87
• LOG S: -4.12
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6