4-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-ethylpiperazin-2-one

• ChemBase编号: 362152
• 分子式: C19H32N4O4S
• 平均质量: 412.54678
• 单一同位素质量: 412.21442652
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1C(C(=O)NCC1)CC)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CCNC(=O)C1CC
• InChI: InChI=1S/C19H32N4O4S/c1-3-17-18(24)20-9-11-22(17)14-15-13-21-19(23(15)10-6-12-27-2)28(25,26)16-7-4-5-8-16/h13,16-17H,3-12,14H2,1-2H3,(H,20,24)
• InChIKey: QPKGIZADPDKBEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.74
• LOG S: -1.05
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7

JChem

• LogD (pH = 5.5): 0.948232
• LogD (pH = 7.4): 0.9509165
• Log P: 0.9509513
• 摩尔折射率: 107.8151 cm^3
• 极化性: 42.70507 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.409112
• 质子受体: 6
• 质子供体: 1