N-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 554824
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(N1CCN(CC2CN(CCC2)C)CC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H32N4O/c1-23-9-3-4-17(15-23)16-24-10-12-25(13-11-24)21(26)22-20-8-7-18-5-2-6-19(18)14-20/h7-8,14,17H,2-6,9-13,15-16H2,1H3,(H,22,26)
• InChIKey: DAHHSLYWMNYHLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7303705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6118683
• LogD (pH = 7.4): 0.61344033
• Log P: 2.7085316
• 摩尔折射率: 108.4927 cm^3
• 极化性: 40.998127 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.15
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3