1-(1-cycloheptanecarbonylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 633696
• 分子式: C24H34F3N3O
• 平均质量: 437.5414696
• 单一同位素质量: 437.26539738
• SMILES: N1(C(=O)C2CCCCCC2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C1CCCCCC1
• InChI: InChI=1S/C24H34F3N3O/c25-24(26,27)20-9-5-10-21(17-20)28-13-15-29(16-14-28)22-11-6-12-30(18-22)23(31)19-7-3-1-2-4-8-19/h5,9-10,17,19,22H,1-4,6-8,11-16,18H2
• InChIKey: QHNJDECCYLHEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cycloheptanecarbonylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-cycloheptanecarbonylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(cycloheptylcarbonyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0140896
• LogD (pH = 7.4): 4.6791806
• Log P: 5.075432
• 摩尔折射率: 117.8151 cm^3
• 极化性: 44.29448 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.31
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3