N-methyl-N-(2-methylprop-2-en-1-yl)-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 830457
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: C1(C(=O)N(CC(=C)C)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)CC(=C)C
• InChI: InChI=1S/C20H28N2O/c1-16(2)15-21(3)19(23)20(22-11-7-4-8-12-22)13-17-9-5-6-10-18(17)14-20/h5-6,9-10H,1,4,7-8,11-15H2,2-3H3
• InChIKey: USUVMIQMYUUAHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.58817
• LogD (pH = 7.4): 2.3370721
• Log P: 3.4744766
• 摩尔折射率: 95.6622 cm^3
• 极化性: 37.169727 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.09
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4