1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 544736
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(C2CN(C(=O)CSc3ccccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C21H30N4OS/c1-23(2)12-7-14-24-15-11-22-21(24)18-8-6-13-25(16-18)20(26)17-27-19-9-4-3-5-10-19/h3-5,9-11,15,18H,6-8,12-14,16-17H2,1-2H3
• InChIKey: MAEHOKLBLOCLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(phenylsulfanyl)ethanone
• 别名: N,N-dimethyl-3-(2-{1-[(phenylthio)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 18.841242
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.942272
• LogD (pH = 7.4): -0.12884273
• Log P: 2.1410065
• 摩尔折射率: 113.4836 cm^3
• 极化性: 43.80841 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8