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

• ChemBase编号: 587845
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C(=O)(NCC(c1cc(cc(c1)OC)OC)O)C1CCN(CC1)C
• Canonical SMILES: COc1cc(cc(c1)OC)C(CNC(=O)C1CCN(CC1)C)O
• InChI: InChI=1S/C17H26N2O4/c1-19-6-4-12(5-7-19)17(21)18-11-16(20)13-8-14(22-2)10-15(9-13)23-3/h8-10,12,16,20H,4-7,11H2,1-3H3,(H,18,21)
• InChIKey: ITEXIDPTQAEPOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.968842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6968117
• LogD (pH = 7.4): -1.0655569
• Log P: 0.4588092
• 摩尔折射率: 88.5904 cm^3
• 极化性: 34.56951 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: 0.5
• LOG S: -1.98
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6