1-(4-{4-[6-(4-methylthiophen-2-yl)-3-(piperidine-1-carbonyl)pyridin-2-yl]piperazin-1-yl}phenyl)ethan-1-one

• ChemBase编号: 402037
• 分子式: C28H32N4O2S
• 平均质量: 488.64428
• 单一同位素质量: 488.22459728
• SMILES: c1(c(C(=O)N2CCCCC2)ccc(n1)c1scc(c1)C)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: Cc1csc(c1)c1ccc(c(n1)N1CCN(CC1)c1ccc(cc1)C(=O)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C28H32N4O2S/c1-20-18-26(35-19-20)25-11-10-24(28(34)32-12-4-3-5-13-32)27(29-25)31-16-14-30(15-17-31)23-8-6-22(7-9-23)21(2)33/h6-11,18-19H,3-5,12-17H2,1-2H3
• InChIKey: QBTBDJQJVMAFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[6-(4-methylthiophen-2-yl)-3-(piperidine-1-carbonyl)pyridin-2-yl]piperazin-1-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[6-(4-methylthiophen-2-yl)-3-(piperidine-1-carbonyl)pyridin-2-yl]piperazin-1-yl}phenyl)ethanone
• 别名: 1-(4-{4-[6-(4-methyl-2-thienyl)-3-(1-piperidinylcarbonyl)-2-pyridinyl]-1-piperazinyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.5634
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2219486
• LogD (pH = 7.4): 5.225915
• Log P: 5.225966
• 摩尔折射率: 143.3037 cm^3
• 极化性: 54.360054 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 5.37
• LOG S: -7.66
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5