4-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-phenylquinazoline

• ChemBase编号: 652949
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c1(nc(nc2c1cccc2)c1ccccc1)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)c1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C23H23N5/c1-27-15-13-24-22(27)18-10-7-14-28(16-18)23-19-11-5-6-12-20(19)25-21(26-23)17-8-3-2-4-9-17/h2-6,8-9,11-13,15,18H,7,10,14,16H2,1H3
• InChIKey: QLBGFLWZBKOPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-phenylquinazoline
• IUPAC传统名: 4-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-phenylquinazoline
• 别名: 4-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-phenylquinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1557117
• LogD (pH = 7.4): 5.144288
• Log P: 5.2664733
• 摩尔折射率: 122.8881 cm^3
• 极化性: 44.100033 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.5
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3