4-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 388247
• 分子式: C29H28N4O2
• 平均质量: 464.55822
• 单一同位素质量: 464.22122616
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1ccccc1c1cnc(nc1C1CCCN(C1)Cc1ccc2c(c1)OCO2)c1ccncc1
• InChI: InChI=1S/C29H28N4O2/c1-20-5-2-3-7-24(20)25-16-31-29(22-10-12-30-13-11-22)32-28(25)23-6-4-14-33(18-23)17-21-8-9-26-27(15-21)35-19-34-26/h2-3,5,7-13,15-16,23H,4,6,14,17-19H2,1H3
• InChIKey: XTWJWURTQODCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(1,3-benzodioxol-5-ylmethyl)-3-piperidinyl]-5-(2-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.335407
• LogD (pH = 7.4): 4.0484405
• Log P: 5.504849
• 摩尔折射率: 146.6972 cm^3
• 极化性: 54.51494 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.86
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5