N-methyl-N-(1-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide

• ChemBase编号: 377334
• 分子式: C26H29N3O2S2
• 平均质量: 479.65736
• 单一同位素质量: 479.17011918
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2c(nccc2)SC)CC1)Cc1ccccc1)C
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O2S2/c1-28(25(30)21-12-16-33-18-21)23(17-19-7-4-3-5-8-19)20-10-14-29(15-11-20)26(31)22-9-6-13-27-24(22)32-2/h3-9,12-13,16,18,20,23H,10-11,14-15,17H2,1-2H3
• InChIKey: UWHLMRNIBJIZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide
• 别名: N-methyl-N-[1-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)-2-phenylethyl]-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6977835
• LogD (pH = 7.4): 4.698056
• Log P: 4.6980596
• 摩尔折射率: 137.1997 cm^3
• 极化性: 51.856277 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -6.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6