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

• ChemBase编号: 473001
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)COc2c3c(ncn2)cccc3)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)COc1ncnc2c1cccc2
• InChI: InChI=1S/C25H28N4O2/c1-28(24(30)16-31-25-22-10-4-5-11-23(22)26-17-27-25)20-9-6-12-29(15-20)21-13-18-7-2-3-8-19(18)14-21/h2-5,7-8,10-11,17,20-21H,6,9,12-16H2,1H3
• InChIKey: UQFDMQPYMVCOEN-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]-N-methyl-2-(quinazolin-4-yloxy)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(quinazolin-4-yloxy)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-(4-quinazolinyloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.514524
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47592264
• LogD (pH = 7.4): 2.1438608
• Log P: 3.5772407
• 摩尔折射率: 120.8551 cm^3
• 极化性: 47.722378 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 4.27
• LOG S: -4.03
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5