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

• ChemBase编号: 416419
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)NCCc2ccc(cc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)NCCc1ccc(cc1)C
• InChI: InChI=1S/C25H30N4O2/c1-17-4-6-19(7-5-17)10-13-26-24(30)20-11-14-29(15-12-20)25-27-18(2)22-9-8-21(31-3)16-23(22)28-25/h4-9,16,20H,10-15H2,1-3H3,(H,26,30)
• InChIKey: RQQMLPGNYPREGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0187106
• LogD (pH = 7.4): 4.1991124
• Log P: 4.201991
• 摩尔折射率: 123.7394 cm^3
• 极化性: 48.047817 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -6.72
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5