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

• ChemBase编号: 772933
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(c2nccnc2C)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2nccnc2C)C)ccc1OC
• InChI: InChI=1S/C21H30N4O2/c1-16-21(23-11-10-22-16)25-12-5-6-18(15-25)24(2)13-9-17-7-8-19(26-3)20(14-17)27-4/h7-8,10-11,14,18H,5-6,9,12-13,15H2,1-4H3
• InChIKey: JKFWIQUUAGXZIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-methylpyrazin-2-yl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-methylpyrazin-2-yl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-methyl-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): -0.7946783
• LogD (pH = 7.4): 0.58647597
• Log P: 2.5537734
• 摩尔折射率: 108.6021 cm^3
• 极化性: 41.52301 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: 2.8
• LOG S: -3.28
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7