2-{[(1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 318029
• 分子式: C20H30N4O4S
• 平均质量: 422.5416
• 单一同位素质量: 422.19877646
• SMILES: c1(n(c(cn1)CN1CC(OCc2ncccc2)CCC1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H30N4O4S/c1-27-12-6-11-24-18(13-22-20(24)29(2,25)26)14-23-10-5-8-19(15-23)28-16-17-7-3-4-9-21-17/h3-4,7,9,13,19H,5-6,8,10-12,14-16H2,1-2H3
• InChIKey: HWVQSOJRQRHOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.27147606
• LogD (pH = 7.4): 0.48084924
• Log P: 0.48425412
• 摩尔折射率: 111.9037 cm^3
• 极化性: 44.22022 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.7
• LOG S: -0.94
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 8