(2S)-1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-methyl-2-(propan-2-yl)piperazine

• ChemBase编号: 686384
• 分子式: C22H40N4O3S
• 平均质量: 440.643
• 单一同位素质量: 440.28211216
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1[C@H](CN(CC1)C)C(C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCN(C[C@@H]1C(C)C)C
• InChI: InChI=1S/C22H40N4O3S/c1-18(2)21-16-24(3)10-11-25(21)15-20-14-23-22(26(20)12-13-29-4)30(27,28)17-19-8-6-5-7-9-19/h14,18-19,21H,5-13,15-17H2,1-4H3/t21-/m1/s1
• InChIKey: GQXOEGVNWSZLES-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-methyl-2-(propan-2-yl)piperazine
• IUPAC传统名: (2S)-1-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-isopropyl-4-methylpiperazine
• 别名: (2S)-1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-isopropyl-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2227899
• LogD (pH = 7.4): 2.6563098
• Log P: 2.8350952
• 摩尔折射率: 121.9766 cm^3
• 极化性: 48.497356 Å^3
• 极化表面积: 67.67 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: 3.82
• LOG S: -0.91
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7