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

• ChemBase编号: 474487
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CCN(CC1)C1CCOCC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H28N4O2/c1-13-11-16(20(2)19-13)12-18-17(22)14-3-7-21(8-4-14)15-5-9-23-10-6-15/h11,14-15H,3-10,12H2,1-2H3,(H,18,22)
• InChIKey: HDMLAPDRDQIUFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5797536
• LogD (pH = 7.4): -2.4400237
• Log P: -0.15509588
• 摩尔折射率: 101.5494 cm^3
• 极化性: 34.733597 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.6
• LOG S: -2.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4