4-hydroxy-1-methyl-N-[2-(2-phenoxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 432639
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)NCCc2c(Oc3ccccc3)cccc2)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-23-15-12-21(25,13-16-23)20(24)22-14-11-17-7-5-6-10-19(17)26-18-8-3-2-4-9-18/h2-10,25H,11-16H2,1H3,(H,22,24)
• InChIKey: VAUMWEJFWLAPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-N-[2-(2-phenoxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-1-methyl-N-[2-(2-phenoxyphenyl)ethyl]piperidine-4-carboxamide
• 别名: 4-hydroxy-1-methyl-N-[2-(2-phenoxyphenyl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.735383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.624148
• LogD (pH = 7.4): 1.143458
• Log P: 2.1445146
• 摩尔折射率: 102.1641 cm^3
• 极化性: 39.85476 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6