[1-({1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 826333
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(nccc2)SC)CC1)CN
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)Cn1nnc(c1)CN
• InChI: InChI=1S/C16H22N6OS/c1-24-15-14(3-2-6-18-15)16(23)21-7-4-12(5-8-21)10-22-11-13(9-17)19-20-22/h2-3,6,11-12H,4-5,7-10,17H2,1H3
• InChIKey: FRSVXDZEHZKESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: ({1-[(1-{[2-(methylthio)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7648656
• LogD (pH = 7.4): -0.09951043
• Log P: 0.80094826
• 摩尔折射率: 107.3959 cm^3
• 极化性: 36.31833 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.67
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5