4-[(dimethylamino)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-ol

• ChemBase编号: 685333
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(CC1)(CN(C)C)O
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C18H26N4O2/c1-13-15-6-5-14(24-4)11-16(15)20-17(19-13)22-9-7-18(23,8-10-22)12-21(2)3/h5-6,11,23H,7-10,12H2,1-4H3
• InChIKey: HOBOERLDYXLXFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.329607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1098316
• LogD (pH = 7.4): -0.61028683
• Log P: 1.4460641
• 摩尔折射率: 95.8628 cm^3
• 极化性: 37.61502 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.03
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4