N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-methylpropyl)piperidin-3-amine

• ChemBase编号: 508442
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)CC(C)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)CC(C)C)C)ccc1OC
• InChI: InChI=1S/C20H34N2O2/c1-16(2)14-22-11-6-7-18(15-22)21(3)12-10-17-8-9-19(23-4)20(13-17)24-5/h8-9,13,16,18H,6-7,10-12,14-15H2,1-5H3
• InChIKey: QFFLUGVGLYTFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-methylpropyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-methylpropyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-isobutyl-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55822426
• LogD (pH = 7.4): 0.85468274
• Log P: 3.6164734
• 摩尔折射率: 101.2566 cm^3
• 极化性: 39.727077 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 4.21
• LOG S: -1.77
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5