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

• ChemBase编号: 357743
• 分子式: C20H31N5O3S
• 平均质量: 421.55684
• 单一同位素质量: 421.21476088
• SMILES: c1(n(c(cn1)CN1CC(C(=O)c2n(ccn2)C)CCC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H31N5O3S/c1-4-6-11-25-17(13-22-20(25)29(27,28)5-2)15-24-10-7-8-16(14-24)18(26)19-21-9-12-23(19)3/h9,12-13,16H,4-8,10-11,14-15H2,1-3H3
• InChIKey: LSVUFIJNFKOHBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.45
• LOG S: -1.62
• 极化表面积: 90.09 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.6264279
• LogD (pH = 7.4): 1.7613177
• Log P: 1.7633126
• 摩尔折射率: 113.7195 cm^3
• 极化性: 44.21851 Å^3
• 极化表面积: 90.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.793626
• 质子受体: 6