4-(3-cyanopyridin-2-yl)-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide

• ChemBase编号: 631227
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(N1CCN(c2c(C#N)cccn2)CC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H21N5O/c21-14-17-5-2-8-22-19(17)24-9-11-25(12-10-24)20(26)23-18-7-6-15-3-1-4-16(15)13-18/h2,5-8,13H,1,3-4,9-12H2,(H,23,26)
• InChIKey: DSKZKYXVFOSDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyanopyridin-2-yl)-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(3-cyanopyridin-2-yl)-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide
• 别名: 4-(3-cyanopyridin-2-yl)-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.730162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3026915
• LogD (pH = 7.4): 3.303558
• Log P: 3.3035693
• 摩尔折射率: 102.6991 cm^3
• 极化性: 37.44848 Å^3
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.95
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 2