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

• ChemBase编号: 583414
• 分子式: C20H28F3N3
• 平均质量: 367.4516296
• 单一同位素质量: 367.22353257
• SMILES: C(c1cc(N2CCN(C3CN(CC4CC4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)CC1CC1)(F)F
• InChI: InChI=1S/C20H28F3N3/c21-20(22,23)17-3-1-4-18(13-17)25-9-11-26(12-10-25)19-5-2-8-24(15-19)14-16-6-7-16/h1,3-4,13,16,19H,2,5-12,14-15H2
• InChIKey: KFWDOEGWRPCTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclopropylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(cyclopropylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(cyclopropylmethyl)-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): 0.48422664
• LogD (pH = 7.4): 1.6241722
• Log P: 4.071044
• 摩尔折射率: 99.6827 cm^3
• 极化性: 37.225853 Å^3
• 极化表面积: 9.72 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: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.76
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4