1-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 782448
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(CC(C(=O)N(CCCc2c([nH]nc2C)C)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)C1CCCCCC1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H36N4O2/c1-16-20(17(2)24-23-16)11-8-14-25(3)22(28)18-12-13-21(27)26(15-18)19-9-6-4-5-7-10-19/h18-19H,4-15H2,1-3H3,(H,23,24)
• InChIKey: YPWOXWAASUKCRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.198529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4409091
• LogD (pH = 7.4): 2.4443111
• Log P: 2.4443545
• 摩尔折射率: 112.4695 cm^3
• 极化性: 42.92849 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6