1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 585785
• 分子式: C18H24F3N5
• 平均质量: 367.4118696
• 单一同位素质量: 367.19838045
• SMILES: n1nn(cn1)CCCN1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: FC(c1ccccc1CCC1CCCN(C1)CCCn1cnnn1)(F)F
• InChI: InChI=1S/C18H24F3N5/c19-18(20,21)17-7-2-1-6-16(17)9-8-15-5-3-10-25(13-15)11-4-12-26-14-22-23-24-26/h1-2,6-7,14-15H,3-5,8-13H2
• InChIKey: IHPAGEBZVOZKEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12396777
• LogD (pH = 7.4): 1.2644264
• Log P: 3.5474448
• 摩尔折射率: 108.3034 cm^3
• 极化性: 35.091366 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.36
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8