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

• ChemBase编号: 324338
• 分子式: C18H22ClFN4O2
• 平均质量: 380.8442832
• 单一同位素质量: 380.14153186
• SMILES: c1(C(=O)N2C(CCCO)CCCC2)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: OCCCC1CCCCN1C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H22ClFN4O2/c19-16-10-14(20)7-6-13(16)11-23-12-17(21-22-23)18(26)24-8-2-1-4-15(24)5-3-9-25/h6-7,10,12,15,25H,1-5,8-9,11H2
• InChIKey: LOFDOJYVXGLEKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.972646
• LogD (pH = 7.4): 2.972646
• Log P: 2.972646
• 摩尔折射率: 109.0665 cm^3
• 极化性: 36.73353 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: 1.8
• LOG S: -4.5
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6