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

• ChemBase编号: 864598
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(C(=O)N(C(C)C)CCOC)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: COCCN(C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-17(2)23(13-14-25-3)20(24)21(22-11-7-4-8-12-22)15-18-9-5-6-10-19(18)16-21/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3
• InChIKey: XRVDYHPYDLQENT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3745078
• LogD (pH = 7.4): 2.130357
• Log P: 3.226273
• 摩尔折射率: 102.4284 cm^3
• 极化性: 39.92373 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4