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

• ChemBase编号: 577955
• 分子式: C28H26N4O2S
• 平均质量: 482.59664
• 单一同位素质量: 482.17764709
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3c3cc(ccc3)C)c3ccncc3)CC2)cc(sc1)C(=O)C
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)c1csc(c1)C(=O)C)c1ccncc1
• InChI: InChI=1S/C28H26N4O2S/c1-18-4-3-5-22(14-18)24-16-30-27(21-6-10-29-11-7-21)31-26(24)20-8-12-32(13-9-20)28(34)23-15-25(19(2)33)35-17-23/h3-7,10-11,14-17,20H,8-9,12-13H2,1-2H3
• InChIKey: SXTFPDWARKPTSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763559
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.368569
• LogD (pH = 7.4): 4.3711524
• Log P: 4.3711853
• 摩尔折射率: 148.7061 cm^3
• 极化性: 53.95813 Å^3
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -6.71
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 5