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

• ChemBase编号: 722893
• 分子式: C20H33N3O4S
• 平均质量: 411.55872
• 单一同位素质量: 411.21917755
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1CC(C(=O)C)CCC1)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CCCC(C1)C(=O)C
• InChI: InChI=1S/C20H33N3O4S/c1-16(24)17-7-5-10-22(14-17)15-18-13-21-20(23(18)11-6-12-27-2)28(25,26)19-8-3-4-9-19/h13,17,19H,3-12,14-15H2,1-2H3
• InChIKey: DNKDGYRCSFRQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}piperidin-3-yl)ethanone
• 别名: 1-(1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.834623
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5399714
• LogD (pH = 7.4): 1.6927749
• Log P: 1.6951164
• 摩尔折射率: 109.7417 cm^3
• 极化性: 43.38848 Å^3
• 极化表面积: 81.5 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: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -0.79
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8