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

• ChemBase编号: 451240
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: n1(c(nnc1C1CCN(Cc2ncsc2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1cscn1
• InChI: InChI=1S/C18H28N6OS/c1-22-17(11-24-8-4-16(25)5-9-24)20-21-18(22)14-2-6-23(7-3-14)10-15-12-26-13-19-15/h12-14,16,25H,2-11H2,1H3
• InChIKey: TUBLZRCFTZSLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(1,3-thiazol-4-ylmethyl)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-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({4-methyl-5-[1-(1,3-thiazol-4-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): -2.9329908
• LogD (pH = 7.4): -0.65429246
• Log P: -0.47494864
• 摩尔折射率: 105.1855 cm^3
• 极化性: 39.649178 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: -0.71
• LOG S: -1.64
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5