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

• ChemBase编号: 449236
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(C(=O)NC(C(C)C)CO)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: OCC(C(C)C)NC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C20H30N2O2/c1-15(2)18(14-23)21-19(24)20(22-10-6-3-7-11-22)12-16-8-4-5-9-17(16)13-20/h4-5,8-9,15,18,23H,3,6-7,10-14H2,1-2H3,(H,21,24)
• InChIKey: KNVSZJYENLCRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-3-methylbutan-2-yl)-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(1-hydroxy-3-methylbutan-2-yl)-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-[1-(hydroxymethyl)-2-methylpropyl]-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.20153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35563633
• LogD (pH = 7.4): 2.1260555
• Log P: 2.8901577
• 摩尔折射率: 97.0275 cm^3
• 极化性: 38.006367 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -2.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4