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

• ChemBase编号: 327405
• 分子式: C17H22ClFN4O
• 平均质量: 352.8341832
• 单一同位素质量: 352.14661724
• SMILES: n1n(cc(n1)CCCO)C1CCN(Cc2c(c(Cl)ccc2)F)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C17H22ClFN4O/c18-16-5-1-3-13(17(16)19)11-22-8-6-15(7-9-22)23-12-14(20-21-23)4-2-10-24/h1,3,5,12,15,24H,2,4,6-11H2
• InChIKey: QNKFQCWZSZBDQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.960429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6797107
• LogD (pH = 7.4): 2.1549275
• Log P: 2.358052
• 摩尔折射率: 104.1514 cm^3
• 极化性: 35.289883 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.06
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6