4-(1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 710049
• 分子式: C20H34N4O4S
• 平均质量: 426.57336
• 单一同位素质量: 426.23007659
• SMILES: c1(n(c(cn1)CN1CC(C(=O)N2CCOCC2)CCC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H34N4O4S/c1-3-5-9-24-18(14-21-20(24)29(26,27)4-2)16-22-8-6-7-17(15-22)19(25)23-10-12-28-13-11-23/h14,17H,3-13,15-16H2,1-2H3
• InChIKey: KKWMLYIVHAYISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}piperidine-3-carbonyl)morpholine
• 别名: 4-[(1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.39872023
• LogD (pH = 7.4): 0.9345291
• Log P: 0.94823164
• 摩尔折射率: 113.2638 cm^3
• 极化性: 44.538635 Å^3
• 极化表面积: 84.74 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: 2.03
• LOG S: 0.19
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5