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

• ChemBase编号: 671026
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(C(=O)NCCc2cc(cc(c2)OC)OC)CCCC1)C
• Canonical SMILES: COc1cc(CCNC(=O)C2CCCCN2C)cc(c1)OC
• InChI: InChI=1S/C17H26N2O3/c1-19-9-5-4-6-16(19)17(20)18-8-7-13-10-14(21-2)12-15(11-13)22-3/h10-12,16H,4-9H2,1-3H3,(H,18,20)
• InChIKey: MMWDFRUVZNKERU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.370152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.478212
• LogD (pH = 7.4): 1.2627997
• Log P: 1.8450004
• 摩尔折射率: 86.9729 cm^3
• 极化性: 33.941418 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.72
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6