1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 451742
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CCC(c2n(ccn2)CC)CC1)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H26N4OS/c1-3-24-13-10-22-21(24)16-8-11-25(12-9-16)20(26)15-27-19-14-23(2)18-7-5-4-6-17(18)19/h4-7,10,13-14,16H,3,8-9,11-12,15H2,1-2H3
• InChIKey: FTRDZIIPEMNNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[(1-methylindol-3-yl)sulfanyl]ethanone
• 别名: 3-({2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}thio)-1-methyl-1H-indole

理论计算性质

Provided by Chembridge

• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.47

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.84544
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9032345
• LogD (pH = 7.4): 2.55494
• Log P: 2.5857408
• 摩尔折射率: 111.4849 cm^3
• 极化性: 43.735058 Å^3
• 极化表面积: 43.06 Å^2