N-methyl-N-[2-(2-methylphenyl)-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]ethyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 512899
• 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)c2cc3c(nccc3)cc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1ccc2c(c1)cccn2)Cc1ccccc1C)C)Cn1cccn1
• InChI: InChI=1S/C30H33N5O2/c1-22-7-3-4-8-24(22)20-28(33(2)29(36)21-35-16-6-15-32-35)23-12-17-34(18-13-23)30(37)26-10-11-27-25(19-26)9-5-14-31-27/h3-11,14-16,19,23,28H,12-13,17-18,20-21H2,1-2H3
• InChIKey: YVXRROZIBXDVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]ethyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]ethyl]-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-{2-(2-methylphenyl)-1-[1-(6-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): 3.8185656
• LogD (pH = 7.4): 3.8317804
• Log P: 3.8319519
• 摩尔折射率: 155.8727 cm^3
• 极化性: 56.444656 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: 3.4
• LOG S: -5.59
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7