1-[3-(4-chlorobenzoyl)piperidin-1-yl]-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase编号: 382265
• 分子式: C22H20ClN3O3
• 平均质量: 409.8655
• 单一同位素质量: 409.1193192
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C22H20ClN3O3/c23-17-9-7-15(8-10-17)21(28)16-4-3-11-26(12-16)20(27)13-29-22-18-5-1-2-6-19(18)24-14-25-22/h1-2,5-10,14,16H,3-4,11-13H2
• InChIKey: UGGQLSPCAJNEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorobenzoyl)piperidin-1-yl]-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-[3-(4-chlorobenzoyl)piperidin-1-yl]-2-(quinazolin-4-yloxy)ethanone
• 别名: (4-chlorophenyl){1-[(4-quinazolinyloxy)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.125757
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5671742
• LogD (pH = 7.4): 3.5675387
• Log P: 3.5675435
• 摩尔折射率: 110.1272 cm^3
• 极化性: 43.458694 Å^3
• 极化表面积: 72.39 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: 4.25
• LOG S: -4.38
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5