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

• ChemBase编号: 384447
• 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(Cc2cnccc2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C20H30N6O/c1-24-19(15-25-10-6-18(27)7-11-25)22-23-20(24)17-5-3-9-26(14-17)13-16-4-2-8-21-12-16/h2,4,8,12,17-18,27H,3,5-7,9-11,13-15H2,1H3
• InChIKey: VNUCLTSXPSHTSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.040896
• LogD (pH = 7.4): -1.3571565
• Log P: -0.27697828
• 摩尔折射率: 108.1884 cm^3
• 极化性: 40.949963 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