1-(1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase编号: 825373
• 分子式: C23H24ClFN4O2
• 平均质量: 442.9136632
• 单一同位素质量: 442.15718193
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)Cc1ccccc1
• InChI: InChI=1S/C23H24ClFN4O2/c24-20-13-19(25)7-6-18(20)14-29-15-21(26-27-29)23(31)28-10-8-17(9-11-28)22(30)12-16-4-2-1-3-5-16/h1-7,13,15,17,22,30H,8-12,14H2
• InChIKey: HWSVNGRSPXVIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-(1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.026854
• LogD (pH = 7.4): 4.026854
• Log P: 4.026854
• 摩尔折射率: 129.0321 cm^3
• 极化性: 44.34394 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: 2.62
• LOG S: -6.02
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6