3-(1-methylcyclopropyl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 765795
• 分子式: C23H32F3N3O
• 平均质量: 423.5148896
• 单一同位素质量: 423.24974732
• SMILES: N1(C(=O)CCC2(CC2)C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)CCC1(C)CC1
• InChI: InChI=1S/C23H32F3N3O/c1-22(9-10-22)8-7-21(30)29-11-3-6-20(17-29)28-14-12-27(13-15-28)19-5-2-4-18(16-19)23(24,25)26/h2,4-5,16,20H,3,6-15,17H2,1H3
• InChIKey: SDIQZKLSJSBSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylcyclopropyl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-methylcyclopropyl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propan-1-one
• 别名: 1-{1-[3-(1-methylcyclopropyl)propanoyl]-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): 2.106982
• LogD (pH = 7.4): 3.7940402
• Log P: 4.230375
• 摩尔折射率: 113.0623 cm^3
• 极化性: 42.464527 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.09
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5