N-(3-ethoxy-2-hydroxypropyl)-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 523908
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)NCC(O)COCC)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: CCOCC(CNC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)O
• InChI: InChI=1S/C20H30N2O3/c1-2-25-15-18(23)14-21-19(24)20(22-10-6-3-7-11-22)12-16-8-4-5-9-17(16)13-20/h4-5,8-9,18,23H,2-3,6-7,10-15H2,1H3,(H,21,24)
• InChIKey: LGVFOXTZFCHZEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.071358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62093776
• LogD (pH = 7.4): 1.151878
• Log P: 1.9556869
• 摩尔折射率: 99.0754 cm^3
• 极化性: 38.694637 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.03
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5