3-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 686770
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)C(=O)Cn1cnc2c(c1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-28-22(17-7-3-2-4-8-17)11-13-24(14-12-22)20(26)15-25-16-23-19-10-6-5-9-18(19)21(25)27/h2-10,16H,11-15H2,1H3
• InChIKey: RJQLLJKLDYWSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]quinazolin-4-one
• 别名: 3-[2-(4-methoxy-4-phenyl-1-piperidinyl)-2-oxoethyl]-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.237062
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6750995
• LogD (pH = 7.4): 1.6762242
• Log P: 1.6762387
• 摩尔折射率: 108.474 cm^3
• 极化性: 40.476715 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.95
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4