6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 654436
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1cn(nc1)c1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H25N5O2/c29-22-10-9-19(16-27(22)17-20-6-4-5-12-24-20)23(30)25-13-11-18-14-26-28(15-18)21-7-2-1-3-8-21/h1-8,12,14-15,19H,9-11,13,16-17H2,(H,25,30)
• InChIKey: KGPYGTGHNXNLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.394173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5535201
• LogD (pH = 7.4): 1.5710182
• Log P: 1.5712463
• 摩尔折射率: 114.2232 cm^3
• 极化性: 44.35781 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -4.58
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7