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

• ChemBase编号: 732300
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C20H32N4O/c1-20(2,3)19(25)22-18-9-12-21-24(18)17-10-13-23(14-11-17)15-16-7-5-4-6-8-16/h4-5,9,12,16-17H,6-8,10-11,13-15H2,1-3H3,(H,22,25)
• InChIKey: XQSUIKLDVHSOMV-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}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15160371
• LogD (pH = 7.4): 0.7715386
• Log P: 3.3068113
• 摩尔折射率: 115.0928 cm^3
• 极化性: 39.389545 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: 2.97
• LOG S: -4.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5