4-[1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine

• ChemBase编号: 546594
• 分子式: C21H19ClFN3OS
• 平均质量: 415.9114632
• 单一同位素质量: 415.09213914
• SMILES: c1(C(=O)N2CC(c3c(cnc(n3)C)c3ccc(cc3)F)CCC2)c(ccs1)Cl
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1sccc1Cl)C
• InChI: InChI=1S/C21H19ClFN3OS/c1-13-24-11-17(14-4-6-16(23)7-5-14)19(25-13)15-3-2-9-26(12-15)21(27)20-18(22)8-10-28-20/h4-8,10-11,15H,2-3,9,12H2,1H3
• InChIKey: CRFMNQNBLOBJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-[1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-{1-[(3-chloro-2-thienyl)carbonyl]-3-piperidinyl}-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.647364
• LogD (pH = 7.4): 4.647491
• Log P: 4.6474924
• 摩尔折射率: 109.4995 cm^3
• 极化性: 42.39162 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -6.66
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3