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

• ChemBase编号: 851659
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H37N5O4/c1-3-36-22-6-7-24-23(17-22)19(2)28-27(29-24)32-10-4-5-21(18-32)26(34)30-11-8-20(9-12-30)25(33)31-13-15-35-16-14-31/h6-7,17,20-21H,3-5,8-16,18H2,1-2H3
• InChIKey: PCACBPBRFJOJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-{3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-{3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• 别名: 6-ethoxy-4-methyl-2-(3-{[4-(4-morpholinylcarbonyl)-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): 1.8606076
• LogD (pH = 7.4): 1.906232
• Log P: 1.9068466
• 摩尔折射率: 137.8939 cm^3
• 极化性: 53.700314 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -4.56
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 3