N-methyl-N-(2-phenyl-1-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide

• ChemBase编号: 391362
• 分子式: C25H28N4O2S2
• 平均质量: 480.64542
• 单一同位素质量: 480.16536816
• SMILES: C(=O)(N(C(C1CCN(C(=O)CSc2ncccn2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C25H28N4O2S2/c1-28(24(31)22-9-5-16-32-22)21(17-19-7-3-2-4-8-19)20-10-14-29(15-11-20)23(30)18-33-25-26-12-6-13-27-25/h2-9,12-13,16,20-21H,10-11,14-15,17-18H2,1H3
• InChIKey: KDXIBRNEMWYJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenyl-1-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[(2-pyrimidinylthio)acetyl]-4-piperidinyl}ethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 摩尔折射率: 134.4135 cm^3
• 极化性: 51.208458 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 18.73336
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7179916
• LogD (pH = 7.4): 3.7180552
• Log P: 3.718056

Provided by Chembridge

• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.75