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

• ChemBase编号: 837400
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCCn1nccc1
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCCCn1cccn1
• InChI: InChI=1S/C21H28N4O/c26-20(22-10-6-14-25-15-7-11-23-25)21(24-12-4-1-5-13-24)16-18-8-2-3-9-19(18)17-21/h2-3,7-9,11,15H,1,4-6,10,12-14,16-17H2,(H,22,26)
• InChIKey: YQFKAWZRVUAIPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.447585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20225166
• LogD (pH = 7.4): 1.5655763
• Log P: 2.56573
• 摩尔折射率: 115.1786 cm^3
• 极化性: 40.106693 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6