(3S)-4-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 354226
• 分子式: C18H32N4O4S
• 平均质量: 400.53608
• 单一同位素质量: 400.21442652
• SMILES: c1(n(c(cn1)CN1[C@H](C(=O)N(CC1)CC(C)C)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCN(C(=O)[C@@H]1C)CC(C)C
• InChI: InChI=1S/C18H32N4O4S/c1-14(2)12-21-9-8-20(15(3)17(21)23)13-16-11-19-18(27(5,24)25)22(16)7-6-10-26-4/h11,14-15H,6-10,12-13H2,1-5H3/t15-/m0/s1
• InChIKey: RVQQFLFBBSIRDQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: (3S)-4-{[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S)-1-isobutyl-4-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23494433
• LogD (pH = 7.4): 0.23729774
• Log P: 0.23732783
• 摩尔折射率: 105.6848 cm^3
• 极化性: 41.589245 Å^3
• 极化表面积: 84.74 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: 1.74
• LOG S: 0.88
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6