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

• ChemBase编号: 403544
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)CC=C
• Canonical SMILES: C=CCN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C19H30N2O2/c1-5-11-21-12-6-7-17(15-21)20(2)13-10-16-8-9-18(22-3)19(14-16)23-4/h5,8-9,14,17H,1,6-7,10-13,15H2,2-4H3
• InChIKey: WVONRFCSEJQSBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(prop-2-en-1-yl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(prop-2-en-1-yl)piperidin-3-amine
• 别名: 1-allyl-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): -0.5791868
• LogD (pH = 7.4): 0.8742907
• Log P: 3.1034203
• 摩尔折射率: 96.6751 cm^3
• 极化性: 37.644787 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: 3.1
• LOG S: -3.16
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8