1-(1,3-thiazol-4-ylmethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 403051
• 分子式: C18H21F3N2S
• 平均质量: 354.4329496
• 单一同位素质量: 354.13775434
• SMILES: C(c1cc(CCC2CN(Cc3ncsc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CCC1CCCN(C1)Cc1cscn1)(F)F
• InChI: InChI=1S/C18H21F3N2S/c19-18(20,21)16-5-1-3-14(9-16)6-7-15-4-2-8-23(10-15)11-17-12-24-13-22-17/h1,3,5,9,12-13,15H,2,4,6-8,10-11H2
• InChIKey: FJTIBVCUDOGFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-thiazol-4-ylmethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1,3-thiazol-4-ylmethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-(1,3-thiazol-4-ylmethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.586022
• LogD (pH = 7.4): 4.2924013
• Log P: 4.771036
• 摩尔折射率: 91.1712 cm^3
• 极化性: 34.153816 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.21
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6