4-hydroxy-N-[2-(2-methoxyphenoxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 523494
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(N1CCC(CC1)O)Nc1c(Oc2c(OC)cccc2)cccc1
• Canonical SMILES: COc1ccccc1Oc1ccccc1NC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C19H22N2O4/c1-24-17-8-4-5-9-18(17)25-16-7-3-2-6-15(16)20-19(23)21-12-10-14(22)11-13-21/h2-9,14,22H,10-13H2,1H3,(H,20,23)
• InChIKey: DXMUHEDOZLENRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.757355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9854381
• LogD (pH = 7.4): 1.9854202
• Log P: 1.9854383
• 摩尔折射率: 95.8194 cm^3
• 极化性: 36.454445 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.68
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4