N-methyl-N-[2-(oxan-4-yl)ethyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 675414
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C1(C(=O)N(CCC2CCOCC2)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)CCC1CCOCC1
• InChI: InChI=1S/C23H34N2O2/c1-24(14-9-19-10-15-27-16-11-19)22(26)23(25-12-5-2-6-13-25)17-20-7-3-4-8-21(20)18-23/h3-4,7-8,19H,2,5-6,9-18H2,1H3
• InChIKey: VHWSHOPMQHNASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-4-yl)ethyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-methyl-N-[2-(oxan-4-yl)ethyl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-methyl-2-(1-piperidinyl)-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3815584
• LogD (pH = 7.4): 2.1257198
• Log P: 3.2882671
• 摩尔折射率: 110.189 cm^3
• 极化性: 42.87875 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.5
• LOG S: -3.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5