N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(quinazolin-4-yloxy)acetamide

• ChemBase编号: 551427
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c12c(ncnc1cccc2)OCC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)COc1ncnc2c1cccc2
• InChI: InChI=1S/C22H23ClN4O2/c23-17-9-7-16(8-10-17)12-27-11-3-4-18(13-27)26-21(28)14-29-22-19-5-1-2-6-20(19)24-15-25-22/h1-2,5-10,15,18H,3-4,11-14H2,(H,26,28)
• InChIKey: BCYHRZFKHHZXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(quinazolin-4-yloxy)acetamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(quinazolin-4-yloxy)acetamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(4-quinazolinyloxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.252828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9350443
• LogD (pH = 7.4): 3.3828123
• Log P: 3.5692923
• 摩尔折射率: 113.0284 cm^3
• 极化性: 44.92276 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.31
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6