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

• ChemBase编号: 756790
• 分子式: C24H28F3N3O2
• 平均质量: 447.4932296
• 单一同位素质量: 447.21336181
• SMILES: C(c1cc(N2CCN(C3CN(Cc4c5OCOc5ccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1cccc2c1OCO2)(F)F
• InChI: InChI=1S/C24H28F3N3O2/c25-24(26,27)19-5-2-6-20(14-19)29-10-12-30(13-11-29)21-7-3-9-28(16-21)15-18-4-1-8-22-23(18)32-17-31-22/h1-2,4-6,8,14,21H,3,7,9-13,15-17H2
• InChIKey: LDBZFFJBIMVVAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6028165
• LogD (pH = 7.4): 3.396988
• Log P: 4.6381736
• 摩尔折射率: 118.1202 cm^3
• 极化性: 44.51299 Å^3
• 极化表面积: 28.18 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: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -3.99
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4