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

• ChemBase编号: 834952
• 分子式: C24H27N3O2S3
• 平均质量: 485.68508
• 单一同位素质量: 485.12654012
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(C(N(C(=O)c2cscc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2S3/c1-26(22(28)19-10-13-31-15-19)21(14-17-6-4-3-5-7-17)18-8-11-27(12-9-18)23(29)20-16-32-24(25-20)30-2/h3-7,10,13,15-16,18,21H,8-9,11-12,14H2,1-2H3
• InChIKey: ZSKDLOORPDSIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide
• 别名: N-methyl-N-[1-(1-{[2-(methylthio)-1,3-thiazol-4-yl]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): 5.0501676
• LogD (pH = 7.4): 5.0501676
• Log P: 5.0501676
• 摩尔折射率: 133.3528 cm^3
• 极化性: 50.57709 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -6.07
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6