N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}ethyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 390004
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)Cc2cscc2)CC1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)Cc1ccsc1)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C26H32N4O2S/c1-20-6-3-4-7-23(20)17-24(28(2)26(32)18-30-12-5-11-27-30)22-8-13-29(14-9-22)25(31)16-21-10-15-33-19-21/h3-7,10-12,15,19,22,24H,8-9,13-14,16-18H2,1-2H3
• InChIKey: AQQXHYVDGDYFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}ethyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}ethyl]-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-{2-(2-methylphenyl)-1-[1-(3-thienylacetyl)-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): 3.434792
• LogD (pH = 7.4): 3.4349031
• Log P: 3.4349046
• 摩尔折射率: 143.1086 cm^3
• 极化性: 50.52431 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: 4.78
• LOG S: -4.64
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8