N-butyl-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 520980
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C19H28N2O/c1-2-3-11-20-18(22)19(21-12-7-4-8-13-21)14-16-9-5-6-10-17(16)15-19/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H,20,22)
• InChIKey: PKHDXRSRQOPRFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-butyl-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-butyl-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.809909
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.83224255
• LogD (pH = 7.4): 2.599936
• Log P: 3.6000884
• 摩尔折射率: 91.1944 cm^3
• 极化性: 35.560684 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.67
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5