1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 442315
• 分子式: C21H26F3N3S
• 平均质量: 409.5114496
• 单一同位素质量: 409.17995351
• SMILES: C(c1cc(N2CCN(C3CN(Cc4sccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1cccs1)(F)F
• InChI: InChI=1S/C21H26F3N3S/c22-21(23,24)17-4-1-5-18(14-17)26-9-11-27(12-10-26)19-6-2-8-25(15-19)16-20-7-3-13-28-20/h1,3-5,7,13-14,19H,2,6,8-12,15-16H2
• InChIKey: WMXHZIYNTOUUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(2-thienylmethyl)-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): 1.5798192
• LogD (pH = 7.4): 3.174376
• Log P: 4.927821
• 摩尔折射率: 109.2432 cm^3
• 极化性: 40.695126 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: 4.59
• LOG S: -4.36
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4