3-methyl-7-[3-(3-methylphenyl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 774350
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CC(c3cc(ccc3)C)CCC1)cc2
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C22H23N3O2/c1-15-5-3-6-16(11-15)18-7-4-10-25(13-18)21(26)17-8-9-19-20(12-17)23-14-24(2)22(19)27/h3,5-6,8-9,11-12,14,18H,4,7,10,13H2,1-2H3
• InChIKey: QPRBMVUVRSPWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(3-methylphenyl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-[3-(3-methylphenyl)piperidine-1-carbonyl]quinazolin-4-one
• 别名: 3-methyl-7-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1086328
• LogD (pH = 7.4): 3.1089704
• Log P: 3.1089747
• 摩尔折射率: 108.4177 cm^3
• 极化性: 39.48774 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2