1-(2-phenylquinazolin-4-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 732578
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(nc(nc2c1cccc2)c1ccccc1)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: OC1(CCCN(C1)c1nc(nc2c1cccc2)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C24H28N4O/c29-24(17-27-14-6-7-15-27)13-8-16-28(18-24)23-20-11-4-5-12-21(20)25-22(26-23)19-9-2-1-3-10-19/h1-5,9-12,29H,6-8,13-18H2
• InChIKey: IPANKQZBHAVQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylquinazolin-4-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(2-phenylquinazolin-4-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(2-phenylquinazolin-4-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.024586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97201824
• LogD (pH = 7.4): 2.4633808
• Log P: 4.539761
• 摩尔折射率: 127.9069 cm^3
• 极化性: 46.632454 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.86
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4