2-{5-[4-(piperidin-3-ylmethyl)phenyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 373635
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(n(nc1c1ccncc1)CCO)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)CC1CCCNC1)c1ccncc1
• InChI: InChI=1S/C21H25N5O/c27-13-12-26-21(24-20(25-26)18-7-10-22-11-8-18)19-5-3-16(4-6-19)14-17-2-1-9-23-15-17/h3-8,10-11,17,23,27H,1-2,9,12-15H2
• InChIKey: IUZNXZJNCIMTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(piperidin-3-ylmethyl)phenyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[4-(piperidin-3-ylmethyl)phenyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[4-(piperidin-3-ylmethyl)phenyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6445165
• LogD (pH = 7.4): 0.009292079
• Log P: 2.7059104
• 摩尔折射率: 138.7286 cm^3
• 极化性: 41.908394 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 2.83
• LOG S: -3.26
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6