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

• ChemBase编号: 439880
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCCn1cccn1
• InChI: InChI=1S/C20H26N4O/c25-19(21-10-14-24-13-6-9-22-24)20(23-11-4-1-5-12-23)15-17-7-2-3-8-18(17)16-20/h2-3,6-9,13H,1,4-5,10-12,14-16H2,(H,21,25)
• InChIKey: WLWIZEUUADHQKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.345325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19181097
• LogD (pH = 7.4): 1.5811422
• Log P: 2.5057704
• 摩尔折射率: 110.3132 cm^3
• 极化性: 38.263298 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5