1-cyclobutanecarbonyl-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 453602
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCC(c2cc(OC)ccc2)O)CC1
• Canonical SMILES: COc1cccc(c1)C(CNC(=O)C1CCN(CC1)C(=O)C1CCC1)O
• InChI: InChI=1S/C20H28N2O4/c1-26-17-7-3-6-16(12-17)18(23)13-21-19(24)14-8-10-22(11-9-14)20(25)15-4-2-5-15/h3,6-7,12,14-15,18,23H,2,4-5,8-11,13H2,1H3,(H,21,24)
• InChIKey: HUNHVAQVXPKTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.028026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0677391
• LogD (pH = 7.4): 1.0677396
• Log P: 1.0677397
• 摩尔折射率: 98.3986 cm^3
• 极化性: 38.377045 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.72
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6