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

• ChemBase编号: 474905
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(Cc2ncccc2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H30N6O/c1-24-19(15-25-11-7-18(27)8-12-25)22-23-20(24)16-5-4-10-26(13-16)14-17-6-2-3-9-21-17/h2-3,6,9,16,18,27H,4-5,7-8,10-15H2,1H3
• InChIKey: ASCTWQKJMREHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-3-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-3-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({4-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-3-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): -3.2780862
• LogD (pH = 7.4): -0.6735828
• Log P: -0.1955064
• 摩尔折射率: 107.6662 cm^3
• 极化性: 40.9508 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: -0.32
• LOG S: -0.63
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5