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

• ChemBase编号: 487347
• 分子式: C27H30N2O2S2
• 平均质量: 478.6693
• 单一同位素质量: 478.17487021
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2ccc(SC)cc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C27H30N2O2S2/c1-28(27(31)25-9-6-18-33-25)24(19-20-7-4-3-5-8-20)21-14-16-29(17-15-21)26(30)22-10-12-23(32-2)13-11-22/h3-13,18,21,24H,14-17,19H2,1-2H3
• InChIKey: BHAOTSWPZJTXLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.4537134
• LogD (pH = 7.4): 5.453714
• Log P: 5.453714
• 摩尔折射率: 138.8272 cm^3
• 极化性: 52.73552 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.01
• LOG S: -6.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6