1-cycloheptyl-6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 452509
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(CC(C(=O)NCc2c(Cn3nccc3)cccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C24H32N4O2/c29-23-13-12-21(18-28(23)22-10-3-1-2-4-11-22)24(30)25-16-19-8-5-6-9-20(19)17-27-15-7-14-26-27/h5-9,14-15,21-22H,1-4,10-13,16-18H2,(H,25,30)
• InChIKey: AFJFCDJMEYUTAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.512161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0045428
• LogD (pH = 7.4): 3.004665
• Log P: 3.0046663
• 摩尔折射率: 128.3042 cm^3
• 极化性: 45.22721 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.8
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6