1-{1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}ethan-1-one

• ChemBase编号: 435004
• 分子式: C20H33N3O3S
• 平均质量: 395.55932
• 单一同位素质量: 395.22426293
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN1CC(C(=O)C)CCC1)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN1CCCC(C1)C(=O)C
• InChI: InChI=1S/C20H33N3O3S/c1-3-4-11-23-19(14-22-10-6-9-18(13-22)16(2)24)12-21-20(23)27(25,26)15-17-7-5-8-17/h12,17-18H,3-11,13-15H2,1-2H3
• InChIKey: JUYJAMIUZNHAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]piperidin-3-yl}ethanone
• 别名: 1-[1-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-3-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.834553
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5687993
• LogD (pH = 7.4): 2.7219384
• Log P: 2.724286
• 摩尔折射率: 107.9192 cm^3
• 极化性: 42.675198 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -1.99
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 7