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

• ChemBase编号: 645034
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: n1(c(nnc1C1CCN(c2nccs2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1nccs1
• InChI: InChI=1S/C17H26N6OS/c1-21-15(12-22-7-4-14(24)5-8-22)19-20-16(21)13-2-9-23(10-3-13)17-18-6-11-25-17/h6,11,13-14,24H,2-5,7-10,12H2,1H3
• InChIKey: FFUIWFQCNADPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-methyl-5-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({4-methyl-5-[1-(1,3-thiazol-2-yl)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): -0.7037652
• LogD (pH = 7.4): 0.24812448
• Log P: 0.29447657
• 摩尔折射率: 101.0669 cm^3
• 极化性: 37.43339 Å^3
• 极化表面积: 70.31 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: -0.38
• LOG S: -1.82
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4