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

• ChemBase编号: 762448
• 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)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C23H30N4O/c1-18-7-5-6-10-21(18)23(28)25-22-11-14-24-27(22)20-12-15-26(16-13-20)17-19-8-3-2-4-9-19/h2-3,5-7,10-11,14,19-20H,4,8-9,12-13,15-17H2,1H3,(H,25,28)
• InChIKey: UTXOYQMARXARTH-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-methylbenzamide
• IUPAC传统名: N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41654944
• LogD (pH = 7.4): 1.3404642
• Log P: 3.8748708
• 摩尔折射率: 127.1021 cm^3
• 极化性: 43.365215 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: 3.38
• LOG S: -5.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5