2-[2-(1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 529367
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: n1(c(ncc1)C1CCN(C(=O)CSc2cc(OC)ccc2)CC1)CC(=O)N
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C19H24N4O3S/c1-26-15-3-2-4-16(11-15)27-13-18(25)22-8-5-14(6-9-22)19-21-7-10-23(19)12-17(20)24/h2-4,7,10-11,14H,5-6,8-9,12-13H2,1H3,(H2,20,24)
• InChIKey: XQJUHUFCFSVFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-[2-(1-{[(3-methoxyphenyl)thio]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.609108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22372995
• LogD (pH = 7.4): 0.39374453
• Log P: 0.41986427
• 摩尔折射率: 105.1231 cm^3
• 极化性: 40.583035 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.66
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7