2-(propan-2-ylsulfanyl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 616580
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1(c(ncc1)C1CCN(C(=O)CSC(C)C)CC1)Cc1ccncc1
• Canonical SMILES: CC(SCC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C19H26N4OS/c1-15(2)25-14-18(24)22-10-5-17(6-11-22)19-21-9-12-23(19)13-16-3-7-20-8-4-16/h3-4,7-9,12,15,17H,5-6,10-11,13-14H2,1-2H3
• InChIKey: QTILYUBQXQURCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-ylsulfanyl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(isopropylsulfanyl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-[(2-{1-[(isopropylthio)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6715605
• LogD (pH = 7.4): 1.5679519
• Log P: 1.6012391
• 摩尔折射率: 102.5494 cm^3
• 极化性: 39.555176 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6