1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[(trifluoromethyl)sulfanyl]ethan-1-one

• ChemBase编号: 821250
• 分子式: C17H19F3N4OS
• 平均质量: 384.4191696
• 单一同位素质量: 384.12316691
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CSC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CSC(F)(F)F
• InChI: InChI=1S/C17H19F3N4OS/c18-17(19,20)26-12-15(25)23-8-1-2-14(11-23)16-22-7-9-24(16)10-13-3-5-21-6-4-13/h3-7,9,14H,1-2,8,10-12H2
• InChIKey: DHAGTOHEBPZZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[(trifluoromethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[(trifluoromethyl)sulfanyl]ethanone
• 别名: 4-{[2-(1-{[(trifluoromethyl)thio]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6161695
• LogD (pH = 7.4): 2.5001476
• Log P: 2.5318286
• 摩尔折射率: 93.3562 cm^3
• 极化性: 35.211296 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.38
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6