N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(quinazolin-4-yloxy)acetamide

• ChemBase编号: 364782
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)COc2c3c(ncn2)cccc3)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C21H29N5O2/c1-25-11-8-17(9-12-25)26-10-4-5-16(13-26)24-20(27)14-28-21-18-6-2-3-7-19(18)22-15-23-21/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,24,27)
• InChIKey: GWRPDQNCWZNBDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(quinazolin-4-yloxy)acetamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(quinazolin-4-yloxy)acetamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-(4-quinazolinyloxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.004455
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4750085
• LogD (pH = 7.4): -0.8107458
• Log P: 1.2675807
• 摩尔折射率: 109.0621 cm^3
• 极化性: 43.48087 Å^3
• 极化表面积: 70.59 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.22
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5