N-methyl-N-[2-(2-methylphenyl)-1-[1-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]ethyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 391177
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: C1(C(=O)N2CCC(C(N(C(=O)Cn3nccc3)C)Cc3c(C)cccc3)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C1CC(=O)c2c1cccc2)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C30H34N4O3/c1-21-8-3-4-9-23(21)18-27(32(2)29(36)20-34-15-7-14-31-34)22-12-16-33(17-13-22)30(37)26-19-28(35)25-11-6-5-10-24(25)26/h3-11,14-15,22,26-27H,12-13,16-20H2,1-2H3
• InChIKey: QNKZGKDWXMZQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]ethyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)piperidin-4-yl]ethyl]-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-(2-(2-methylphenyl)-1-{1-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-4-piperidinyl}ethyl)-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.347393
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1026566
• LogD (pH = 7.4): 3.1027675
• Log P: 3.102769
• 摩尔折射率: 154.6028 cm^3
• 极化性: 54.878113 Å^3
• 极化表面积: 75.51 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: 4.53
• LOG S: -4.32
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7