1-(2-methoxyethyl)-6-oxo-N-[(4-phenylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 708546
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(c3ccccc3)cc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-27-14-13-24-16-20(11-12-21(24)25)22(26)23-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,23,26)
• InChIKey: BHEAQCKHCPRNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
• 别名: N-(biphenyl-4-ylmethyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.723893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2087438
• LogD (pH = 7.4): 2.2087438
• Log P: 2.2087438
• 摩尔折射率: 105.3527 cm^3
• 极化性: 42.075027 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7