2-phenyl-1-{1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 772096
• 分子式: C29H38N4O
• 平均质量: 458.63822
• 单一同位素质量: 458.30456186
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(N2CCC(C(Cc3ccccc3)O)CC2)CC1
• Canonical SMILES: OC(C1CCN(CC1)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O/c1-20-17-26-22(3)30-29(31-27(26)18-21(20)2)33-15-11-25(12-16-33)32-13-9-24(10-14-32)28(34)19-23-7-5-4-6-8-23/h4-8,17-18,24-25,28,34H,9-16,19H2,1-3H3
• InChIKey: IOCHMDPXILUKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}ethanol
• 别名: 2-phenyl-1-[1'-(4,6,7-trimethyl-2-quinazolinyl)-1,4'-bipiperidin-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.834517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.819378
• LogD (pH = 7.4): 3.460598
• Log P: 5.248473
• 摩尔折射率: 140.8802 cm^3
• 极化性: 54.83635 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.0
• LOG S: -7.38
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5