N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 509529
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(C(N(C(=O)Cn2nccc2)C)Cc2c(C)cccc2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C28H34N4O2S/c1-21-9-4-5-10-23(21)19-25(30(2)27(33)20-32-16-8-15-29-32)22-13-17-31(18-14-22)28(34)24-11-6-7-12-26(24)35-3/h4-12,15-16,22,25H,13-14,17-20H2,1-3H3
• InChIKey: XQDCRXZZXFSISZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-(2-(2-methylphenyl)-1-{1-[2-(methylthio)benzoyl]-4-piperidinyl}ethyl)-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.302402
• LogD (pH = 7.4): 4.3025126
• Log P: 4.302514
• 摩尔折射率: 154.7103 cm^3
• 极化性: 54.705776 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.43
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7