N-[2-(3,5-dimethoxyphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 830682
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C1(C(=O)NCCc2cc(cc(c2)OC)OC)(CCN(CC1)C)O
• Canonical SMILES: COc1cc(CCNC(=O)C2(O)CCN(CC2)C)cc(c1)OC
• InChI: InChI=1S/C17H26N2O4/c1-19-8-5-17(21,6-9-19)16(20)18-7-4-13-10-14(22-2)12-15(11-13)23-3/h10-12,21H,4-9H2,1-3H3,(H,18,20)
• InChIKey: AXOPQIVXSUCNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethoxyphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethoxyphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-[2-(3,5-dimethoxyphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.735136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4397776
• LogD (pH = 7.4): -0.6721717
• Log P: 0.32888475
• 摩尔折射率: 88.8497 cm^3
• 极化性: 34.57376 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.13
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6