N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 568110
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CCC=CC1)Cc1ccccc1
• InChI: InChI=1S/C23H30N4O/c28-23(17-19-7-3-1-4-8-19)25-22-11-14-24-27(22)21-12-15-26(16-13-21)18-20-9-5-2-6-10-20/h1-5,7-8,11,14,20-21H,6,9-10,12-13,15-18H2,(H,25,28)
• InChIKey: DQRXSRASUWFJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.410131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11680507
• LogD (pH = 7.4): 0.80629826
• Log P: 3.3416147
• 摩尔折射率: 126.1123 cm^3
• 极化性: 43.466152 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6