4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-1H-pyrrole-2-carbonitrile

• ChemBase编号: 480952
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cc([nH]c2)C#N)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1c[nH]c(c1)C#N)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H32N4O/c1-29-10-9-27(17-20-11-23(14-25)26-15-20)16-19-5-4-8-28(18-19)24-12-21-6-2-3-7-22(21)13-24/h2-3,6-7,11,15,19,24,26H,4-5,8-10,12-13,16-18H2,1H3
• InChIKey: CCHUOAJFIBHHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-1H-pyrrole-2-carbonitrile
• 别名: 4-{[{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.533883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0043006
• LogD (pH = 7.4): 0.40136325
• Log P: 3.365402
• 摩尔折射率: 118.5198 cm^3
• 极化性: 45.549778 Å^3
• 极化表面积: 55.29 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: 3.18
• LOG S: -4.03
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 8