N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-amine

• ChemBase编号: 782706
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C)\C
• InChI: InChI=1S/C21H34N2O2/c1-6-17(2)15-23-12-7-8-19(16-23)22(3)13-11-18-9-10-20(24-4)21(14-18)25-5/h6,9-10,14,19H,7-8,11-13,15-16H2,1-5H3/b17-6+
• InChIKey: XJHSWCDZCOBBLF-UBKPWBPPSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2E)-2-methyl-2-buten-1-yl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.147788
• LogD (pH = 7.4): 1.3825543
• Log P: 3.7334163
• 摩尔折射率: 106.6306 cm^3
• 极化性: 41.33541 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: 4.45
• LOG S: -2.16
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6