ethyl 1-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 440484
• 分子式: C18H29N3O5S
• 平均质量: 399.50496
• 单一同位素质量: 399.18279204
• SMILES: c1(n(c(cn1)CN1CCC(C(=O)OCC)CC1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)C
• InChI: InChI=1S/C18H29N3O5S/c1-3-25-17(22)14-6-8-20(9-7-14)12-15-11-19-18(27(2,23)24)21(15)13-16-5-4-10-26-16/h11,14,16H,3-10,12-13H2,1-2H3
• InChIKey: LXNPZXUBXUZQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.365109
• LogD (pH = 7.4): 0.45749533
• Log P: 0.45880997
• 摩尔折射率: 101.9609 cm^3
• 极化性: 40.447147 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.41
• LOG S: -0.91
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5