4-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)piperidine-1-sulfonamide

• ChemBase编号: 708255
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: S(=O)(=O)(N1CCC(CC1)C)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H26N4O2S/c1-15-10-12-24(13-11-15)27(25,26)23-19-9-5-8-18-17(19)14-21-20(22-18)16-6-3-2-4-7-16/h2-4,6-7,14-15,19,23H,5,8-13H2,1H3
• InChIKey: RAAOIHUEEBLDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)piperidine-1-sulfonamide
• IUPAC传统名: 4-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)piperidine-1-sulfonamide
• 别名: 4-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)piperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.296941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9599662
• LogD (pH = 7.4): 2.9596937
• Log P: 2.9601994
• 摩尔折射率: 116.6683 cm^3
• 极化性: 42.523468 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.56
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2