6-ethoxy-4-methyl-2-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]piperidin-1-yl}quinazoline

• ChemBase编号: 483165
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)N2CCC(CC2)Oc2cnccc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C27H33N5O3/c1-3-34-22-6-7-25-24(17-22)19(2)29-27(30-25)32-13-8-20(9-14-32)26(33)31-15-10-21(11-16-31)35-23-5-4-12-28-18-23/h4-7,12,17-18,20-21H,3,8-11,13-16H2,1-2H3
• InChIKey: DBQKQPMDIHLROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• 别名: 6-ethoxy-4-methyl-2-(4-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-1-piperidinyl)quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.575234
• LogD (pH = 7.4): 2.6888855
• Log P: 2.6904583
• 摩尔折射率: 134.8032 cm^3
• 极化性: 52.686546 Å^3
• 极化表面积: 80.68 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -6.26
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 4