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

• ChemBase编号: 594154
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)C(Oc2ccccc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C(Oc1ccccc1)C)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C29H36N4O3/c1-22-10-7-8-11-25(22)20-27(31(3)28(34)21-33-17-9-16-30-33)24-14-18-32(19-15-24)29(35)23(2)36-26-12-5-4-6-13-26/h4-13,16-17,23-24,27H,14-15,18-21H2,1-3H3
• InChIKey: QZACCVZZNBMXRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.292574
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9056783
• LogD (pH = 7.4): 3.9057891
• Log P: 3.9057906
• 摩尔折射率: 151.7369 cm^3
• 极化性: 54.394085 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.31
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9