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

• ChemBase编号: 429169
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H28N4O/c27-22(19-9-5-2-6-10-19)24-21-11-14-23-26(21)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-3,5-6,9-11,14,18,20H,4,7-8,12-13,15-17H2,(H,24,27)
• InChIKey: TVLVVECFXOZSMT-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}benzamide
• IUPAC传统名: N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.146122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09687276
• LogD (pH = 7.4): 0.8270354
• Log P: 3.3614495
• 摩尔折射率: 122.0609 cm^3
• 极化性: 41.598606 Å^3
• 极化表面积: 50.16 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: 3.23
• LOG S: -5.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5