1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 339731
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCc2c(OC)cccc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C25H30N4O3/c1-4-32-20-9-10-22-21(15-20)17(2)27-25(28-22)29-13-11-18(12-14-29)24(30)26-16-19-7-5-6-8-23(19)31-3/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,26,30)
• InChIKey: RNPBXKJONFCYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-(2-methoxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.172654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5520625
• LogD (pH = 7.4): 3.5984201
• Log P: 3.5990453
• 摩尔折射率: 125.155 cm^3
• 极化性: 48.787113 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.95
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4