4-({[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino}methyl)hepta-1,6-dien-4-ol

• ChemBase编号: 316303
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc(c2c(n1)ccc(c2)OC)C)N1CCC(NCC(O)(CC=C)CC=C)CC1
• Canonical SMILES: C=CCC(CNC1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)OC)(CC=C)O
• InChI: InChI=1S/C23H32N4O2/c1-5-11-23(28,12-6-2)16-24-18-9-13-27(14-10-18)22-25-17(3)20-15-19(29-4)7-8-21(20)26-22/h5-8,15,18,24,28H,1-2,9-14,16H2,3-4H3
• InChIKey: KSWIQHJKDRERMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino}methyl)hepta-1,6-dien-4-ol
• IUPAC传统名: 4-({[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino}methyl)hepta-1,6-dien-4-ol
• 别名: 4-({[1-(6-methoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]amino}methyl)-1,6-heptadien-4-ol

理论计算性质

JChem

• Acid pKa: 14.289926
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.112972416
• LogD (pH = 7.4): 0.46761847
• Log P: 3.1626053
• 摩尔折射率: 118.0737 cm^3
• 极化性: 46.362423 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.13
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 8