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

• ChemBase编号: 490836
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1n(cc(n1)CN1CC(CO)(CCC1)C)C1CCN(c2ccncc2)CC1
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1nnn(c1)C1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H30N6O/c1-20(16-27)7-2-10-24(15-20)13-17-14-26(23-22-17)19-5-11-25(12-6-19)18-3-8-21-9-4-18/h3-4,8-9,14,19,27H,2,5-7,10-13,15-16H2,1H3
• InChIKey: QCESAJYYPARERH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.079737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3582462
• LogD (pH = 7.4): 0.09153702
• Log P: 1.0559212
• 摩尔折射率: 117.918 cm^3
• 极化性: 40.63806 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.56
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5