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

• ChemBase编号: 484956
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(nc(nc2c1cccc2)CN1C(C(=O)OC)CCCC1)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc2ccccc2c(n1)N(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C26H32N4O4/c1-29(16-18-12-13-22(32-2)23(15-18)33-3)25-19-9-5-6-10-20(19)27-24(28-25)17-30-14-8-7-11-21(30)26(31)34-4/h5-6,9-10,12-13,15,21H,7-8,11,14,16-17H2,1-4H3
• InChIKey: XUSZRVPEHCFJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate
• 别名: methyl 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): 4.5236616
• LogD (pH = 7.4): 4.5749154
• Log P: 4.575609
• 摩尔折射率: 131.876 cm^3
• 极化性: 51.78842 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.68
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6