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

• ChemBase编号: 438482
• 分子式: C15H19Cl2N5O
• 平均质量: 356.25026
• 单一同位素质量: 355.09666561
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2c(Cl)cncc2Cl)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C15H19Cl2N5O/c1-21-14(9-23)19-20-15(21)10-3-2-4-22(7-10)8-11-12(16)5-18-6-13(11)17/h5-6,10,23H,2-4,7-9H2,1H3
• InChIKey: PEXPCTLYLZOABX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8282795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.616864
• LogD (pH = 7.4): 0.7552576
• Log P: 0.9043049
• 摩尔折射率: 92.3469 cm^3
• 极化性: 34.804123 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.8
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4