N-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 717205
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CCC(C(=O)N(CCO)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C18H26N2O4/c1-19(11-12-21)18(23)15-5-8-17(22)20(13-15)10-9-14-3-6-16(24-2)7-4-14/h3-4,6-7,15,21H,5,8-13H2,1-2H3
• InChIKey: VKVHBMZANUNDAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.574835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27305773
• LogD (pH = 7.4): 0.27305797
• Log P: 0.27305797
• 摩尔折射率: 91.5802 cm^3
• 极化性: 35.429478 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.2
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7