1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 388605
• 分子式: C21H30F3N3S2
• 平均质量: 445.6082096
• 单一同位素质量: 445.18332464
• SMILES: C(c1cc(N2CCN(C3CN(C4CSCCSC4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)C1CSCCSC1)(F)F
• InChI: InChI=1S/C21H30F3N3S2/c22-21(23,24)17-3-1-4-18(13-17)25-7-9-26(10-8-25)19-5-2-6-27(14-19)20-15-28-11-12-29-16-20/h1,3-4,13,19-20H,2,5-12,14-16H2
• InChIKey: NDCZHWGCUDNLQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(1,4-dithiepan-6-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): 0.8098328
• LogD (pH = 7.4): 2.1717646
• Log P: 4.2440763
• 摩尔折射率: 120.1001 cm^3
• 极化性: 45.191452 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.82
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3