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

• ChemBase编号: 318496
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(CC(C(=O)NCc2cc(n3nccc3)ccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N4O2/c24-18-8-5-15(13-22(18)16-6-7-16)19(25)20-12-14-3-1-4-17(11-14)23-10-2-9-21-23/h1-4,9-11,15-16H,5-8,12-13H2,(H,20,25)
• InChIKey: ZVENWPKTRIONNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3800955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1598197
• LogD (pH = 7.4): 1.1598763
• Log P: 1.1598771
• 摩尔折射率: 94.7459 cm^3
• 极化性: 36.775986 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.5
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5