4-(1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)pyridine

• ChemBase编号: 474444
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(n(c(cn1)CN1CCC(CC1)c1ccncc1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(CN2CCC(CC2)c2ccncc2)cnc1S(=O)(=O)C
• InChI: InChI=1S/C19H28N4O3S/c1-26-13-3-10-23-18(14-21-19(23)27(2,24)25)15-22-11-6-17(7-12-22)16-4-8-20-9-5-16/h4-5,8-9,14,17H,3,6-7,10-13,15H2,1-2H3
• InChIKey: WPLIAHOBFGGKGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.14731069
• LogD (pH = 7.4): 0.51400054
• Log P: 0.5309093
• 摩尔折射率: 106.3442 cm^3
• 极化性: 41.59615 Å^3
• 极化表面积: 77.32 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: 7
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.19
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6