N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 447458
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCc2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C25H30N4O4/c1-16-20-11-10-19(31-2)13-21(20)28-25(27-16)29-12-6-8-18(15-29)24(30)26-14-17-7-5-9-22(32-3)23(17)33-4/h5,7,9-11,13,18H,6,8,12,14-15H2,1-4H3,(H,26,30)
• InChIKey: UIMDHSQEEJWVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-(2,3-dimethoxybenzyl)-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.956395
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0596898
• LogD (pH = 7.4): 3.2376428
• Log P: 3.2404735
• 摩尔折射率: 126.7156 cm^3
• 极化性: 49.460003 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.62
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 4