1-(oxan-4-yl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 428989
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C20H26N4O2/c25-20(15-5-10-24(11-6-15)18-7-12-26-13-8-18)22-17-3-1-2-16(14-17)19-4-9-21-23-19/h1-4,9,14-15,18H,5-8,10-13H2,(H,21,23)(H,22,25)
• InChIKey: HNGRBALTFHHHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: N-[3-(1H-pyrazol-5-yl)phenyl]-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.936604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8910143
• LogD (pH = 7.4): -0.73914206
• Log P: 1.5301785
• 摩尔折射率: 103.8239 cm^3
• 极化性: 40.29537 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -3.89
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4