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

• ChemBase编号: 843398
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: N1(C(=O)CCn2ncnc2)CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)CCn1cncn1
• InChI: InChI=1S/C19H23F3N4O/c20-19(21,22)17-5-1-3-15(11-17)6-7-16-4-2-9-25(12-16)18(27)8-10-26-14-23-13-24-26/h1,3,5,11,13-14,16H,2,4,6-10,12H2
• InChIKey: ZAAWRFKUMFSZPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1858776
• LogD (pH = 7.4): 3.1861174
• Log P: 3.1861205
• 摩尔折射率: 108.4194 cm^3
• 极化性: 35.750042 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.87
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6