N-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}methyl)but-3-enamide

• ChemBase编号: 373138
• 分子式: C15H23ClN4O
• 平均质量: 310.82232
• 单一同位素质量: 310.15603906
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC(CNC(=O)CC=C)CC1
• Canonical SMILES: C=CCC(=O)NCC1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H23ClN4O/c1-3-4-14(21)17-9-12-5-7-20(8-6-12)10-13-15(16)11(2)18-19-13/h3,12H,1,4-10H2,2H3,(H,17,21)(H,18,19)
• InChIKey: SZWMBBQOXYTQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}methyl)but-3-enamide
• IUPAC传统名: N-({1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}methyl)but-3-enamide
• 别名: N-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}methyl)but-3-enamide

理论计算性质

JChem

• Acid pKa: 13.705336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20938587
• LogD (pH = 7.4): 1.0862427
• Log P: 1.2059842
• 摩尔折射率: 86.4775 cm^3
• 极化性: 32.83253 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.82
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6