2-(1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 521566
• 分子式: C15H22N6OS2
• 平均质量: 366.50478
• 单一同位素质量: 366.12965135
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(n2nnc(c2)C(N)(C)C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C15H22N6OS2/c1-15(2,16)12-8-21(19-18-12)10-4-6-20(7-5-10)13(22)11-9-24-14(17-11)23-3/h8-10H,4-7,16H2,1-3H3
• InChIKey: HUKKISDLSHZEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-[1-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1247661
• LogD (pH = 7.4): 0.35498786
• Log P: 1.6939856
• 摩尔折射率: 107.9382 cm^3
• 极化性: 36.979176 Å^3
• 极化表面积: 89.93 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: -0.52
• LOG S: -2.74
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4