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

• ChemBase编号: 654645
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)C1CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C2CCC2)C)ccc1OC
• InChI: InChI=1S/C20H32N2O2/c1-21(18-8-5-12-22(15-18)17-6-4-7-17)13-11-16-9-10-19(23-2)20(14-16)24-3/h9-10,14,17-18H,4-8,11-13,15H2,1-3H3
• InChIKey: WHMQVSZDODJWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-cyclobutyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• 别名: 1-cyclobutyl-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: 0
• LogD (pH = 5.5): -0.766425
• LogD (pH = 7.4): 0.7337273
• Log P: 3.2823036
• 摩尔折射率: 99.3246 cm^3
• 极化性: 38.992256 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -1.86
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5