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

• ChemBase编号: 648331
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(Cc2ncccc2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H30N6O/c1-24-19(15-26-12-7-18(27)8-13-26)22-23-20(24)16-5-10-25(11-6-16)14-17-4-2-3-9-21-17/h2-4,9,16,18,27H,5-8,10-15H2,1H3
• InChIKey: BEGFKWUNNDREHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2215264
• LogD (pH = 7.4): -0.6977226
• Log P: -0.35141385
• 摩尔折射率: 107.8202 cm^3
• 极化性: 40.9511 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: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -0.55
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5