[5-({1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 549564
• 分子式: C18H24ClFN4O
• 平均质量: 366.8607632
• 单一同位素质量: 366.16226731
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2c(c(ccc2Cl)C)F)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C18H24ClFN4O/c1-12-3-4-15(19)14(18(12)20)10-24-7-5-13(6-8-24)9-16-21-22-17(11-25)23(16)2/h3-4,13,25H,5-11H2,1-2H3
• InChIKey: XTGPEBPOJMBRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-({1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (5-{[1-(6-chloro-2-fluoro-3-methylbenzyl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.839787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23934785
• LogD (pH = 7.4): 1.8665639
• Log P: 2.2067502
• 摩尔折射率: 99.6857 cm^3
• 极化性: 37.025864 Å^3
• 极化表面积: 54.18 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: 1.82
• LOG S: -2.42
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5