1-{1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 394843
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N2CC(C(=O)CC)CCC2)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C24H32N4O3/c1-4-22(29)17-7-5-11-27(14-17)23(30)18-8-6-12-28(15-18)24-25-16(2)20-10-9-19(31-3)13-21(20)26-24/h9-10,13,17-18H,4-8,11-12,14-15H2,1-3H3
• InChIKey: JBSSENMDPJELDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-{1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidin-3-yl}propan-1-one
• 别名: 1-(1-{[1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinyl]carbonyl}-3-piperidinyl)-1-propanone

理论计算性质

JChem

• Acid pKa: 19.62497
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1334145
• LogD (pH = 7.4): 3.3113678
• Log P: 3.3141985
• 摩尔折射率: 120.4792 cm^3
• 极化性: 47.066998 Å^3
• 极化表面积: 75.63 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: 4.05
• LOG S: -4.62
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3