1-(2-methoxyphenyl)-4-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}piperazine

• ChemBase编号: 416482
• 分子式: C24H28F3N3O2
• 平均质量: 447.4932296
• 单一同位素质量: 447.21336181
• SMILES: C(=O)(N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H28F3N3O2/c1-32-22-11-5-4-10-21(22)29-15-13-28(14-16-29)18-7-6-12-30(17-18)23(31)19-8-2-3-9-20(19)24(25,26)27/h2-5,8-11,18H,6-7,12-17H2,1H3
• InChIKey: QATDKMWNIKZAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}piperazine
• 别名: 1-(2-methoxyphenyl)-4-{1-[2-(trifluoromethyl)benzoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4795785
• LogD (pH = 7.4): 3.988169
• Log P: 4.2138643
• 摩尔折射率: 119.1456 cm^3
• 极化性: 44.058315 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.5
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3