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

• ChemBase编号: 589262
• 分子式: C15H18ClFN4O
• 平均质量: 324.7810232
• 单一同位素质量: 324.11531712
• SMILES: n1n(cc(n1)CO)C1CCN(Cc2cc(cc(c2)F)Cl)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C15H18ClFN4O/c16-12-5-11(6-13(17)7-12)8-20-3-1-15(2-4-20)21-9-14(10-22)18-19-21/h5-7,9,15,22H,1-4,8,10H2
• InChIKey: OTBFWXDHPKRFPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06559858
• LogD (pH = 7.4): 1.5927243
• Log P: 1.832378
• 摩尔折射率: 94.697 cm^3
• 极化性: 31.677599 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.53
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4