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

• ChemBase编号: 399940
• 分子式: C24H22F3N3O2
• 平均质量: 441.4455896
• 单一同位素质量: 441.16641162
• SMILES: C(c1cc(c2c(ncnc2)C2CCN(Cc3c4OCOc4ccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1cncnc1C1CCN(CC1)Cc1cccc2c1OCO2)(F)F
• InChI: InChI=1S/C24H22F3N3O2/c25-24(26,27)19-5-1-3-17(11-19)20-12-28-14-29-22(20)16-7-9-30(10-8-16)13-18-4-2-6-21-23(18)32-15-31-21/h1-6,11-12,14,16H,7-10,13,15H2
• InChIKey: BXJUFVXJPRWSAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9099872
• LogD (pH = 7.4): 3.6841466
• Log P: 4.540512
• 摩尔折射率: 114.5295 cm^3
• 极化性: 44.25082 Å^3
• 极化表面积: 47.48 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: 0
• Log P: 4.17
• LOG S: -5.04
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4