2,2-dimethyl-N-{1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 694133
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCC(=C)C)C)NC(=O)C(C)(C)C
• Canonical SMILES: CC(=C)CCC(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C20H34N4O/c1-15(2)7-8-16(3)23-13-10-17(11-14-23)24-18(9-12-21-24)22-19(25)20(4,5)6/h9,12,16-17H,1,7-8,10-11,13-14H2,2-6H3,(H,22,25)
• InChIKey: HOIFSOWXSZDJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl}propanamide
• 别名: N-{1-[1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24018206
• LogD (pH = 7.4): 1.3013252
• Log P: 3.678866
• 摩尔折射率: 115.4507 cm^3
• 极化性: 40.12094 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7