1-[2-(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 699547
• 分子式: C16H28N6OS
• 平均质量: 352.49812
• 单一同位素质量: 352.20453055
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H28N6OS/c1-24-13-14-3-2-6-21(11-14)16(23)15-12-22(19-18-15)10-9-20-7-4-17-5-8-20/h12,14,17H,2-11,13H2,1H3
• InChIKey: SSBBUSJVGMQSKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5012112
• LogD (pH = 7.4): -1.1788002
• Log P: 0.6453846
• 摩尔折射率: 109.7158 cm^3
• 极化性: 37.63514 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6