N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 545998
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)NCC2CN(C3Cc4c(C3)cccc4)CCC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)NCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-14-19(23-13-22-14)20(25)21-11-15-5-4-8-24(12-15)18-9-16-6-2-3-7-17(16)10-18/h2-3,6-7,13,15,18H,4-5,8-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: GNPQLLDMNJXFKI-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}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.982591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.899432
• LogD (pH = 7.4): -0.5390665
• Log P: 1.4433619
• 摩尔折射率: 99.9746 cm^3
• 极化性: 37.827995 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.21
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4