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

• ChemBase编号: 442158
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)c2nc3c(cc2)cccc3)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1ccc2c(n1)cccc2)Cc1ccccc1C)C)Cn1cccn1
• InChI: InChI=1S/C30H33N5O2/c1-22-8-3-4-10-25(22)20-28(33(2)29(36)21-35-17-7-16-31-35)24-14-18-34(19-15-24)30(37)27-13-12-23-9-5-6-11-26(23)32-27/h3-13,16-17,24,28H,14-15,18-21H2,1-2H3
• InChIKey: RPTJGLFVFRBPEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2176857
• LogD (pH = 7.4): 4.2178006
• Log P: 4.217802
• 摩尔折射率: 155.5007 cm^3
• 极化性: 56.452293 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.54
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7