N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(quinazolin-4-yloxy)acetamide

• ChemBase编号: 319396
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)COc2c3c(ncn2)cccc3)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)COc1ncnc2c1cccc2
• InChI: InChI=1S/C24H26N4O2/c29-23(15-30-24-21-9-3-4-10-22(21)25-16-26-24)27-19-8-5-11-28(14-19)20-12-17-6-1-2-7-18(17)13-20/h1-4,6-7,9-10,16,19-20H,5,8,11-15H2,(H,27,29)
• InChIKey: FVFILDJYGBVAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(quinazolin-4-yloxy)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(quinazolin-4-yloxy)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-(4-quinazolinyloxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.969859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3736649
• LogD (pH = 7.4): 2.0968823
• Log P: 3.3535645
• 摩尔折射率: 115.9584 cm^3
• 极化性: 45.877693 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.65
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5