N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 412414
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)[nH]cnc1
• Canonical SMILES: COCCN(C(=O)c1cnc[nH]1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-28-10-9-26(22(27)21-13-23-16-24-21)15-17-5-4-8-25(14-17)20-11-18-6-2-3-7-19(18)12-20/h2-3,6-7,13,16-17,20H,4-5,8-12,14-15H2,1H3,(H,23,24)
• InChIKey: GGAWNFJCRHDWEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.10797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8386797
• LogD (pH = 7.4): -0.41120023
• Log P: 0.9203852
• 摩尔折射率: 111.3233 cm^3
• 极化性: 42.279804 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.78
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7