{1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}(phenyl)methanol

• ChemBase编号: 665270
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc(c(cc2)C)F)CC1)C(c1ccccc1)O
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CCC(CC1)n1nnc(c1)C(c1ccccc1)O
• InChI: InChI=1S/C22H23FN4O2/c1-15-7-8-17(13-19(15)23)22(29)26-11-9-18(10-12-26)27-14-20(24-25-27)21(28)16-5-3-2-4-6-16/h2-8,13-14,18,21,28H,9-12H2,1H3
• InChIKey: HMDGPVIXVSGWDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.91
• 极化表面积: 71.25 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.826899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0347788
• LogD (pH = 7.4): 3.034778
• Log P: 3.0347798
• 摩尔折射率: 119.6204 cm^3
• 极化性: 40.655533 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4