3-(1H-1,2,4-triazol-1-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}propan-1-one

• ChemBase编号: 490248
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: C(c1cc(OC2CCN(C(=O)CCn3ncnc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)CCn1cncn1
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)13-2-1-3-15(10-13)26-14-4-7-23(8-5-14)16(25)6-9-24-12-21-11-22-24/h1-3,10-12,14H,4-9H2
• InChIKey: OASPWIOENOXVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,4-triazol-1-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2,4-triazol-1-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5998085
• LogD (pH = 7.4): 1.6000484
• Log P: 1.6000515
• 摩尔折射率: 100.493 cm^3
• 极化性: 32.931957 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6