N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 734487
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)[nH]cnc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cnc[nH]1)CC1CCCO1
• InChI: InChI=1S/C18H30N4O3/c1-24-10-8-21-6-4-15(5-7-21)12-22(13-16-3-2-9-25-16)18(23)17-11-19-14-20-17/h11,14-16H,2-10,12-13H2,1H3,(H,19,20)
• InChIKey: QJRPWTVBMSLCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3H-imidazole-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.539424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3174179
• LogD (pH = 7.4): -1.515214
• Log P: -0.4095208
• 摩尔折射率: 97.3294 cm^3
• 极化性: 37.243244 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.73
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8