N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(quinazolin-4-yloxy)acetamide

• ChemBase编号: 437953
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)COc2c3c(ncn2)cccc3)CC)CC1
• Canonical SMILES: CCN(C(=O)COc1ncnc2c1cccc2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H35N5O2/c1-3-28(16-19-8-14-29(15-9-19)20-10-12-27(2)13-11-20)23(30)17-31-24-21-6-4-5-7-22(21)25-18-26-24/h4-7,18-20H,3,8-17H2,1-2H3
• InChIKey: ZEALMKQWMRHHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(quinazolin-4-yloxy)acetamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(quinazolin-4-yloxy)acetamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-(4-quinazolinyloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.52627
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.233873
• LogD (pH = 7.4): -0.9070684
• Log P: 1.8512626
• 摩尔折射率: 123.7462 cm^3
• 极化性: 49.01245 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: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.93
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6