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

• ChemBase编号: 641945
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C2CCCCC2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C20H35N5O/c1-23-19(15-24-12-9-18(26)10-13-24)21-22-20(23)16-6-5-11-25(14-16)17-7-3-2-4-8-17/h16-18,26H,2-15H2,1H3
• InChIKey: GHBKWTBOOYQDRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.35524
• LogD (pH = 7.4): -1.2401642
• Log P: 1.0154916
• 摩尔折射率: 106.7469 cm^3
• 极化性: 40.73591 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.32
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4