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

• ChemBase编号: 818528
• 分子式: C26H29N3O2S2
• 平均质量: 479.65736
• 单一同位素质量: 479.17011918
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC(C(N(C(=O)c2sccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O2S2/c1-28(26(31)23-11-7-17-33-23)22(18-19-8-4-3-5-9-19)20-12-15-29(16-13-20)25(30)21-10-6-14-27-24(21)32-2/h3-11,14,17,20,22H,12-13,15-16,18H2,1-2H3
• InChIKey: PUKZKJRJICMMMP-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-2-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-2-carboxamide
• 别名: N-methyl-N-[1-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)-2-phenylethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.830223
• LogD (pH = 7.4): 4.8304954
• Log P: 4.8304987
• 摩尔折射率: 136.9838 cm^3
• 极化性: 51.86183 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: -6.07
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6