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

• ChemBase编号: 718101
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: C(=O)(N1CC(c2n(ccn2)CCN(C)C)CCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H28N4OS/c1-22(2)13-14-23-12-10-21-19(23)16-7-6-11-24(15-16)20(25)17-8-4-5-9-18(17)26-3/h4-5,8-10,12,16H,6-7,11,13-15H2,1-3H3
• InChIKey: DACUVPHPXJZQBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.91280156
• LogD (pH = 7.4): 1.0426712
• Log P: 2.5719802
• 摩尔折射率: 109.6422 cm^3
• 极化性: 41.74726 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6