4-hydroxy-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1-methylpiperidine-4-carboxamide

• ChemBase编号: 682369
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(C1(CCN(CC1)C)O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)C1(O)CCN(CC1)C)C
• InChI: InChI=1S/C20H26N2O3/c1-14(21-19(23)20(24)8-10-22(2)11-9-20)15-4-5-17-13-18(25-3)7-6-16(17)12-15/h4-7,12-14,24H,8-11H2,1-3H3,(H,21,23)
• InChIKey: SQOMIYIXBIDDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1-methylpiperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1-methylpiperidine-4-carboxamide
• 别名: 4-hydroxy-N-[1-(6-methoxy-2-naphthyl)ethyl]-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.693407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1647155
• LogD (pH = 7.4): 0.60289013
• Log P: 1.6039466
• 摩尔折射率: 98.5005 cm^3
• 极化性: 39.553574 Å^3
• 极化表面积: 61.8 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: 1.76
• LOG S: -3.2
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4