4-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine

• ChemBase编号: 506796
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)Cc1ccc2c(c1)OCO2)c1ccc(cc1)F
• InChI: InChI=1S/C24H24FN3O2/c1-16-26-12-21(18-5-7-20(25)8-6-18)24(27-16)19-3-2-10-28(14-19)13-17-4-9-22-23(11-17)30-15-29-22/h4-9,11-12,19H,2-3,10,13-15H2,1H3
• InChIKey: ZXAXOJMMUCSKRQ-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-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-[1-(1,3-benzodioxol-5-ylmethyl)-3-piperidinyl]-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6270179
• LogD (pH = 7.4): 3.4059052
• Log P: 4.5424404
• 摩尔折射率: 113.2426 cm^3
• 极化性: 44.72193 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.5
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4