3-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 625922
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C18H25N3O2/c1-13-16-8-7-15(23-2)11-17(16)20-18(19-13)21-9-3-5-14(12-21)6-4-10-22/h7-8,11,14,22H,3-6,9-10,12H2,1-2H3
• InChIKey: NHICYOJMNUHDFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.670911
• LogD (pH = 7.4): 2.8505259
• Log P: 2.853389
• 摩尔折射率: 91.9741 cm^3
• 极化性: 36.08974 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.66
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5