N-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 679864
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCOCC2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C14H22N4O2/c19-14(11-9-15-16-10-11)17-12-1-5-18(6-2-12)13-3-7-20-8-4-13/h9-10,12-13H,1-8H2,(H,15,16)(H,17,19)
• InChIKey: YSCDQEOWFFAWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• 别名: N-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.223633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.985041
• LogD (pH = 7.4): -2.5565946
• Log P: -1.2763482
• 摩尔折射率: 77.6471 cm^3
• 极化性: 29.178165 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.38
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3