3-(2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 845846
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C26H31N5O2/c1-20-7-2-5-11-24(20)29-15-13-28(14-16-29)21-8-6-12-30(17-21)25(32)18-31-19-27-23-10-4-3-9-22(23)26(31)33/h2-5,7,9-11,19,21H,6,8,12-18H2,1H3
• InChIKey: QRTJCRMSDOAWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)quinazolin-4-one
• 别名: 3-(2-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.223854
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6284602
• LogD (pH = 7.4): 2.3324432
• Log P: 2.802681
• 摩尔折射率: 132.3164 cm^3
• 极化性: 49.014114 Å^3
• 极化表面积: 59.46 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: 2.53
• LOG S: -3.45
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4