methyl 1-{2-[(2-ethylpiperidin-1-yl)methyl]-6,7-dimethoxyquinazolin-4-yl}piperidine-4-carboxylate

• ChemBase编号: 394409
• 分子式: C25H36N4O4
• 平均质量: 456.57774
• 单一同位素质量: 456.27365565
• SMILES: c1(c2c(nc(n1)CN1C(CC)CCCC1)cc(c(c2)OC)OC)N1CCC(C(=O)OC)CC1
• Canonical SMILES: CCC1CCCCN1Cc1nc(N2CCC(CC2)C(=O)OC)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H36N4O4/c1-5-18-8-6-7-11-29(18)16-23-26-20-15-22(32-3)21(31-2)14-19(20)24(27-23)28-12-9-17(10-13-28)25(30)33-4/h14-15,17-18H,5-13,16H2,1-4H3
• InChIKey: DUOPHYOVOCVOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-[(2-ethylpiperidin-1-yl)methyl]-6,7-dimethoxyquinazolin-4-yl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-[(2-ethylpiperidin-1-yl)methyl]-6,7-dimethoxyquinazolin-4-yl}piperidine-4-carboxylate
• 别名: methyl 1-{2-[(2-ethyl-1-piperidinyl)methyl]-6,7-dimethoxy-4-quinazolinyl}-4-piperidinecarboxylate

理论计算性质

JChem

• LogD (pH = 5.5): 2.5217164
• LogD (pH = 7.4): 3.9416845
• Log P: 4.1125817
• 摩尔折射率: 128.7582 cm^3
• 极化性: 50.67129 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0

Provided by Chembridge

• Log P: 4.53
• LOG S: -4.08
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0