1-(oxan-4-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 506283
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nccc1)c1cc(CNC(=O)C2CCN(CC2)C2CCOCC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H28N4O2/c26-21(18-5-11-24(12-6-18)19-7-13-27-14-8-19)22-16-17-3-1-4-20(15-17)25-10-2-9-23-25/h1-4,9-10,15,18-19H,5-8,11-14,16H2,(H,22,26)
• InChIKey: QLJDSUZSWZUSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxamide
• 别名: N-[3-(1H-pyrazol-1-yl)benzyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.562465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9723758
• LogD (pH = 7.4): -0.83342654
• Log P: 1.4514912
• 摩尔折射率: 106.5387 cm^3
• 极化性: 41.47046 Å^3
• 极化表面积: 59.39 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: 3.08
• LOG S: -4.52
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5