N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 471060
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: c1(c(ccc(c1)CCN(C1CNCCC1)C)OC)OC
• Canonical SMILES: COc1cc(CCN(C2CCCNC2)C)ccc1OC
• InChI: InChI=1S/C16H26N2O2/c1-18(14-5-4-9-17-12-14)10-8-13-6-7-15(19-2)16(11-13)20-3/h6-7,11,14,17H,4-5,8-10,12H2,1-3H3
• InChIKey: CHIUWQICDAPELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5804682
• LogD (pH = 7.4): -0.4957247
• Log P: 1.9891224
• 摩尔折射率: 82.2177 cm^3
• 极化性: 32.34863 Å^3
• 极化表面积: 33.73 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: 1.95
• LOG S: -1.89
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6