N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-(1H-imidazol-4-yl)-N-(2-methoxyethyl)acetamide

• ChemBase编号: 456997
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)Cc2nc[nH]c2)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)Cc1c[nH]cn1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H32N4O2/c1-29-10-9-27(23(28)13-21-14-24-17-25-21)16-18-5-4-8-26(15-18)22-11-19-6-2-3-7-20(19)12-22/h2-3,6-7,14,17-18,22H,4-5,8-13,15-16H2,1H3,(H,24,25)
• InChIKey: CQPMKLAGFFUQRO-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}-2-(1H-imidazol-4-yl)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-(1H-imidazol-4-yl)-N-(2-methoxyethyl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-(1H-imidazol-4-yl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.998856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9837197
• LogD (pH = 7.4): -0.004628233
• Log P: 2.1135619
• 摩尔折射率: 115.1252 cm^3
• 极化性: 44.32986 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.79
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8