N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 847272
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CCC(CC2)NCCc2cc3c(OCO3)cc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O2/c1-14-11-15(2)23-20(22-14)24-9-6-17(7-10-24)21-8-5-16-3-4-18-19(12-16)26-13-25-18/h3-4,11-12,17,21H,5-10,13H2,1-2H3
• InChIKey: SZEZWHKMZJBTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine
• 别名: N-[2-(1,3-benzodioxol-5-yl)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): -0.96122885
• LogD (pH = 7.4): -0.21193676
• Log P: 2.3794317
• 摩尔折射率: 101.5708 cm^3
• 极化性: 38.873753 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.95
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5