4-methyl-N-[2-(2-propoxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 332307
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(C1(CCNCC1)C)NCCc1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1CCNC(=O)C1(C)CCNCC1
• InChI: InChI=1S/C18H28N2O2/c1-3-14-22-16-7-5-4-6-15(16)8-11-20-17(21)18(2)9-12-19-13-10-18/h4-7,19H,3,8-14H2,1-2H3,(H,20,21)
• InChIKey: OKSGDUXXHMZDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(2-propoxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(2-propoxyphenyl)ethyl]piperidine-4-carboxamide
• 别名: 4-methyl-N-[2-(2-propoxyphenyl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.880613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6371444
• LogD (pH = 7.4): -0.032552555
• Log P: 2.5877733
• 摩尔折射率: 89.3986 cm^3
• 极化性: 35.110893 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.85
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7