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

• ChemBase编号: 524809
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(C(=O)N(CCO)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: OCCN(C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)C
• InChI: InChI=1S/C18H26N2O2/c1-19(11-12-21)17(22)18(20-9-5-2-6-10-20)13-15-7-3-4-8-16(15)14-18/h3-4,7-8,21H,2,5-6,9-14H2,1H3
• InChIKey: QQICUHOYMPZSDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99658394
• LogD (pH = 7.4): 0.7665066
• Log P: 1.8097634
• 摩尔折射率: 88.5098 cm^3
• 极化性: 34.32002 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.31
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4