1-{1-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]piperidin-4-yl}propan-1-ol

• ChemBase编号: 545979
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(nc(nc2c1cccc2)CN1CCC(CC1)C(O)CC)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: CCC(C1CCN(CC1)Cc1nc(N(Cc2ccc(c(c2)OC)OC)C)c2c(n1)cccc2)O
• InChI: InChI=1S/C27H36N4O3/c1-5-23(32)20-12-14-31(15-13-20)18-26-28-22-9-7-6-8-21(22)27(29-26)30(2)17-19-10-11-24(33-3)25(16-19)34-4/h6-11,16,20,23,32H,5,12-15,17-18H2,1-4H3
• InChIKey: JBDARZXVJVZLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]piperidin-4-yl}propan-1-ol
• IUPAC传统名: 1-{1-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]piperidin-4-yl}propan-1-ol
• 别名: 1-[1-({4-[(3,4-dimethoxybenzyl)(methyl)amino]-2-quinazolinyl}methyl)-4-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 14.955761
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6076617
• LogD (pH = 7.4): 4.614763
• Log P: 4.66886
• 摩尔折射率: 136.6201 cm^3
• 极化性: 53.49904 Å^3
• 极化表面积: 70.95 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: 6
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.68
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 6