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

• ChemBase编号: 841063
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)ccnc1C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ccnc(n2)C)C)ccc1OC
• InChI: InChI=1S/C21H30N4O2/c1-16-22-11-9-21(23-16)25-12-5-6-18(15-25)24(2)13-10-17-7-8-19(26-3)20(14-17)27-4/h7-9,11,14,18H,5-6,10,12-13,15H2,1-4H3
• InChIKey: JPIUAYISUNRGND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.521507 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8003266
• LogD (pH = 7.4): 1.4105626
• Log P: 3.4281256
• 摩尔折射率: 109.6131 cm^3

Provided by Chembridge

• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.91