2-(2-methylphenyl)-5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 606812
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: c1(C(=O)C2CN(Cc3cnc(nc3)c3c(C)cccc3)CCC2)c(ccs1)C
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C23H25N3OS/c1-16-6-3-4-8-20(16)23-24-12-18(13-25-23)14-26-10-5-7-19(15-26)21(27)22-17(2)9-11-28-22/h3-4,6,8-9,11-13,19H,5,7,10,14-15H2,1-2H3
• InChIKey: SQHQGXUBNHZFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(2-methylphenyl)-5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyrimidine
• 别名: (1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.578466
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2988226
• LogD (pH = 7.4): 4.8327875
• Log P: 5.0761514
• 摩尔折射率: 125.6934 cm^3
• 极化性: 44.343067 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 4.25
• LOG S: -4.54
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5