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

• ChemBase编号: 566863
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(Cn3nccc3)cccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H25N5O2/c29-22-10-9-20(15-27(22)17-21-8-3-4-11-24-21)23(30)25-14-18-6-1-2-7-19(18)16-28-13-5-12-26-28/h1-8,11-13,20H,9-10,14-17H2,(H,25,30)
• InChIKey: AYSFQVGYLYABDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3312902
• LogD (pH = 7.4): 1.3488706
• Log P: 1.3490998
• 摩尔折射率: 124.6225 cm^3
• 极化性: 43.6016 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: 0.77
• LOG S: -3.6
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7