1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 423233
• 分子式: C18H23FN4O2S
• 平均质量: 378.4642232
• 单一同位素质量: 378.15257522
• SMILES: n1(c(nnc1)SCC(=O)N1CC(Cc2ccc(F)cc2)(CO)CCC1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CSc1nncn1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O2S/c1-22-13-20-21-17(22)26-10-16(25)23-8-2-7-18(11-23,12-24)9-14-3-5-15(19)6-4-14/h3-6,13,24H,2,7-12H2,1H3
• InChIKey: HUZYJRLQFBQJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (3-(4-fluorobenzyl)-1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.05954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2710456
• LogD (pH = 7.4): 1.2711679
• Log P: 1.2711695
• 摩尔折射率: 101.9045 cm^3
• 极化性: 38.079266 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.98
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6