2-(methylsulfanyl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 528485
• 分子式: C19H26F3N3OS
• 平均质量: 401.4894496
• 单一同位素质量: 401.17486813
• SMILES: N1(C(=O)CSC)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3OS/c1-27-14-18(26)25-7-3-6-17(13-25)24-10-8-23(9-11-24)16-5-2-4-15(12-16)19(20,21)22/h2,4-5,12,17H,3,6-11,13-14H2,1H3
• InChIKey: CEYWQMNLXJBOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: 1-{1-[(methylthio)acetyl]-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): 1.3013997
• LogD (pH = 7.4): 2.8625076
• Log P: 3.1309357
• 摩尔折射率: 104.4921 cm^3
• 极化性: 38.93307 Å^3
• 极化表面积: 26.79 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: 3.17
• LOG S: -3.94
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3