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

• ChemBase编号: 660535
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(c2nccnc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2cnccn2)C)ccc1OC
• InChI: InChI=1S/C20H28N4O2/c1-23(12-8-16-6-7-18(25-2)19(13-16)26-3)17-5-4-11-24(15-17)20-14-21-9-10-22-20/h6-7,9-10,13-14,17H,4-5,8,11-12,15H2,1-3H3
• InChIKey: VTWVOYVTZIKCHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9185818
• LogD (pH = 7.4): 0.4786158
• Log P: 2.422403
• 摩尔折射率: 104.0106 cm^3
• 极化性: 39.757343 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.79
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7