1-(7-methoxy-4-methylquinazolin-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 383219
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N[C@@H](c2ccc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC)C
• InChI: InChI=1S/C25H30N4O3/c1-16(18-7-9-20(31-3)10-8-18)26-24(30)19-6-5-13-29(15-19)25-27-17(2)22-12-11-21(32-4)14-23(22)28-25/h7-12,14,16,19H,5-6,13,15H2,1-4H3,(H,26,30)/t16-,19?/m1/s1
• InChIKey: HUIJDFCATIQMSH-VTBWFHPJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.003646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.633936
• LogD (pH = 7.4): 3.8118892
• Log P: 3.8147197
• 摩尔折射率: 124.6712 cm^3
• 极化性: 48.785492 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.81
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4