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

• ChemBase编号: 355345
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCC2(O)CCCCC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C23H32N4O3/c1-16-19-9-8-18(30-2)13-20(19)26-22(25-16)27-12-6-7-17(14-27)21(28)24-15-23(29)10-4-3-5-11-23/h8-9,13,17,29H,3-7,10-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: ABROXWFFHXDKDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.349687
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6834962
• LogD (pH = 7.4): 2.8614495
• Log P: 2.8642802
• 摩尔折射率: 116.3727 cm^3
• 极化性: 45.772163 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.23
• LOG S: -5.36
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4