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

• ChemBase编号: 333470
• 分子式: C18H22F3N5O
• 平均质量: 381.3953896
• 单一同位素质量: 381.17764501
• SMILES: n1nn(cn1)CCC(=O)N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)CCn1cnnn1
• InChI: InChI=1S/C18H22F3N5O/c19-18(20,21)16-5-1-3-14(11-16)6-7-15-4-2-9-25(12-15)17(27)8-10-26-13-22-23-24-26/h1,3,5,11,13,15H,2,4,6-10,12H2
• InChIKey: SXMARKRBCFOFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3,4-tetrazol-1-yl)-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1,2,3,4-tetrazol-1-yl)-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• 别名: 1-[3-(1H-tetrazol-1-yl)propanoyl]-3-{2-[3-(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): 2.8242457
• LogD (pH = 7.4): 2.824246
• Log P: 2.824246
• 摩尔折射率: 107.8185 cm^3
• 极化性: 34.95316 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.42
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6