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

• ChemBase编号: 595861
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)COC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCC(CC1)COC
• InChI: InChI=1S/C18H31N3O4S/c1-24-10-9-21-17(12-20-7-5-15(6-8-20)13-25-2)11-19-18(21)26(22,23)14-16-3-4-16/h11,15-16H,3-10,12-14H2,1-2H3
• InChIKey: LUESUMJQIWLVEQ-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-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-(methoxymethyl)piperidine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3783434
• LogD (pH = 7.4): 0.7639899
• Log P: 0.7719861
• 摩尔折射率: 102.0026 cm^3
• 极化性: 40.332092 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.64
• LOG S: -0.76
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8