2-(1-{[1-(4-fluoro-2-methylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 842356
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1nc(cn1CC1CN(C(=O)c2c(cc(cc2)F)C)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C18H23FN4O2/c1-13-9-15(19)4-5-17(13)18(25)22-7-2-3-14(10-22)11-23-12-16(6-8-24)20-21-23/h4-5,9,12,14,24H,2-3,6-8,10-11H2,1H3
• InChIKey: JLAJJLHQUOZCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(4-fluoro-2-methylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(4-fluoro-2-methylbenzoyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(4-fluoro-2-methylbenzoyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8375163
• LogD (pH = 7.4): 1.8375205
• Log P: 1.8375206
• 摩尔折射率: 104.6811 cm^3
• 极化性: 34.718594 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.36
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5