N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 462063
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(N2CCC(CC2)NCCc2cc(c(cc2)OC)OC)nc(cc(n1)C)C
• Canonical SMILES: COc1cc(CCNC2CCN(CC2)c2nc(C)cc(n2)C)ccc1OC
• InChI: InChI=1S/C21H30N4O2/c1-15-13-16(2)24-21(23-15)25-11-8-18(9-12-25)22-10-7-17-5-6-19(26-3)20(14-17)27-4/h5-6,13-14,18,22H,7-12H2,1-4H3
• InChIKey: PIJANPBCVVLGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9004215
• LogD (pH = 7.4): -0.16199774
• Log P: 2.4408557
• 摩尔折射率: 108.7303 cm^3
• 极化性: 41.4463 Å^3
• 极化表面积: 59.51 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: 1
• Log P: 3.6
• LOG S: -3.97
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7