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

• ChemBase编号: 821303
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(Cc2nccs2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C18H28N6OS/c1-22-16(12-23-8-4-15(25)5-9-23)20-21-18(22)14-3-2-7-24(11-14)13-17-19-6-10-26-17/h6,10,14-15,25H,2-5,7-9,11-13H2,1H3
• InChIKey: SJLDRQOMZWWKHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({4-methyl-5-[1-(1,3-thiazol-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): -3.131463
• LogD (pH = 7.4): -0.641809
• Log P: -0.32734662
• 摩尔折射率: 104.8807 cm^3
• 极化性: 39.651447 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: 0.88
• LOG S: -1.69
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5