1-(5-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 491763
• 分子式: C22H20ClN3O2S
• 平均质量: 425.9311
• 单一同位素质量: 425.09647558
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(c2c(c3c(Cl)cccc3)cncn2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCC(C1)c1ncncc1c1ccccc1Cl
• InChI: InChI=1S/C22H20ClN3O2S/c1-14(27)19-8-9-20(29-19)22(28)26-10-4-5-15(12-26)21-17(11-24-13-25-21)16-6-2-3-7-18(16)23/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3
• InChIKey: ARTVGPJNEDFAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[5-({3-[5-(2-chlorophenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.686754
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7589355
• LogD (pH = 7.4): 3.758946
• Log P: 3.758946
• 摩尔折射率: 114.8456 cm^3
• 极化性: 44.692673 Å^3
• 极化表面积: 63.16 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: 0
• Log P: 2.39
• LOG S: -4.86
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4