1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyethoxy)piperidine

• ChemBase编号: 472724
• 分子式: C19H33N3O5S
• 平均质量: 415.54742
• 单一同位素质量: 415.21409217
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)OCCOC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCC(CC1)OCCOC
• InChI: InChI=1S/C19H33N3O5S/c1-25-10-9-22-17(13-20-19(22)28(23,24)15-16-3-4-16)14-21-7-5-18(6-8-21)27-12-11-26-2/h13,16,18H,3-12,14-15H2,1-2H3
• InChIKey: XLHWOHCDJJJSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyethoxy)piperidine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyethoxy)piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.013025463
• LogD (pH = 7.4): 0.25954664
• Log P: 0.26440987
• 摩尔折射率: 108.2281 cm^3
• 极化性: 42.88891 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.08
• LOG S: -0.21
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 10