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

• ChemBase编号: 674412
• 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)NCCCO)C1)CCc1ccc(cc1)OC
• Canonical SMILES: OCCCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O4/c1-24-16-6-3-14(4-7-16)9-11-20-13-15(5-8-17(20)22)18(23)19-10-2-12-21/h3-4,6-7,15,21H,2,5,8-13H2,1H3,(H,19,23)
• InChIKey: AJMCPVNHIBNPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.442828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.109341465
• LogD (pH = 7.4): 0.10934164
• Log P: 0.109341644
• 摩尔折射率: 91.5489 cm^3
• 极化性: 35.429478 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.98
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8