dimethyl[2-(2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 448116
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: C(=O)(N1CC(c2n(ccn2)CCN(C)C)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C19H27N5OS/c1-22(2)12-13-23-11-9-20-17(23)15-6-5-10-24(14-15)19(25)16-7-4-8-21-18(16)26-3/h4,7-9,11,15H,5-6,10,12-14H2,1-3H3
• InChIKey: FJJMAGOPWPOZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-[2-(1-{[2-(methylthio)pyridin-3-yl]carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5362922
• LogD (pH = 7.4): 0.4194529
• Log P: 1.9487654
• 摩尔折射率: 107.7988 cm^3
• 极化性: 40.867775 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.61
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6