N-[2-(2,6-dichlorophenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 395772
• 分子式: C15H20Cl2N2O2
• 平均质量: 331.2375
• 单一同位素质量: 330.09018325
• SMILES: C1(C(=O)NCCc2c(Cl)cccc2Cl)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H20Cl2N2O2/c1-19-9-6-15(21,7-10-19)14(20)18-8-5-11-12(16)3-2-4-13(11)17/h2-4,21H,5-10H2,1H3,(H,18,20)
• InChIKey: YAIJUNWHYWILFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,6-dichlorophenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(2,6-dichlorophenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-[2-(2,6-dichlorophenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.698517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9163457
• LogD (pH = 7.4): 0.85126
• Log P: 1.8523166
• 摩尔折射率: 85.5329 cm^3
• 极化性: 33.309036 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4