ethyl 1-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 417494
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(nc(nc2c1cccc2)CN1C(C(=O)OCC)CCCC1)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1nc2ccccc2c(n1)N(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C27H34N4O4/c1-5-35-27(32)22-12-8-9-15-31(22)18-25-28-21-11-7-6-10-20(21)26(29-25)30(2)17-19-13-14-23(33-3)24(16-19)34-4/h6-7,10-11,13-14,16,22H,5,8-9,12,15,17-18H2,1-4H3
• InChIKey: PUOAQNSZSVKYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate
• 别名: ethyl 1-({4-[(3,4-dimethoxybenzyl)(methyl)amino]-2-quinazolinyl}methyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.8670454
• LogD (pH = 7.4): 4.924608
• Log P: 4.925393
• 摩尔折射率: 136.6246 cm^3
• 极化性: 53.631172 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.29
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6