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

• ChemBase编号: 619865
• 分子式: C25H30F3N3
• 平均质量: 429.5210096
• 单一同位素质量: 429.23918264
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)C1Cc2c(C1)cccc2)(F)F
• InChI: InChI=1S/C25H30F3N3/c26-25(27,28)21-7-3-8-22(17-21)29-11-13-30(14-12-29)23-9-4-10-31(18-23)24-15-19-5-1-2-6-20(19)16-24/h1-3,5-8,17,23-24H,4,9-16,18H2
• InChIKey: LGJPSHYSIYACRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-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): 1.7901553
• LogD (pH = 7.4): 3.0245206
• Log P: 5.403257
• 摩尔折射率: 120.0881 cm^3
• 极化性: 44.783226 Å^3
• 极化表面积: 9.72 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: 4.23
• LOG S: -5.5
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3