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

• ChemBase编号: 593842
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(CC(C(=O)NCc2c(Cn3nccc3)cccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H24N4O2/c25-19-9-6-17(14-24(19)18-7-8-18)20(26)21-12-15-4-1-2-5-16(15)13-23-11-3-10-22-23/h1-5,10-11,17-18H,6-9,12-14H2,(H,21,26)
• InChIKey: MGFSJPIFLFQDTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.346209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2262684
• LogD (pH = 7.4): 1.2263901
• Log P: 1.2263917
• 摩尔折射率: 109.9002 cm^3
• 极化性: 37.86653 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: 1.06
• LOG S: -3.07
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6