N-methyl-N-[2-(2-methylphenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 385578
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)c2sccc2)CC1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cccs1)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C25H30N4O2S/c1-19-7-3-4-8-21(19)17-22(27(2)24(30)18-29-13-6-12-26-29)20-10-14-28(15-11-20)25(31)23-9-5-16-32-23/h3-9,12-13,16,20,22H,10-11,14-15,17-18H2,1-2H3
• InChIKey: UHGVFZUMTNNCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-{2-(2-methylphenyl)-1-[1-(2-thienylcarbonyl)-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): 3.5870662
• LogD (pH = 7.4): 3.587177
• Log P: 3.5871785
• 摩尔折射率: 138.8413 cm^3
• 极化性: 48.488857 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7