N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methyl)butanamide

• ChemBase编号: 455524
• 分子式: C16H27ClN4O
• 平均质量: 326.86478
• 单一同位素质量: 326.18733918
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(CNC(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)NCC1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H27ClN4O/c1-4-5-15(22)18-10-13-6-8-21(9-7-13)11-14-12(2)19-20(3)16(14)17/h13H,4-11H2,1-3H3,(H,18,22)
• InChIKey: ZXLBWAFCPHFQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methyl)butanamide
• IUPAC传统名: N-({1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}methyl)butanamide
• 别名: N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.958532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6112808
• LogD (pH = 7.4): 1.0456825
• Log P: 1.4286578
• 摩尔折射率: 101.773 cm^3
• 极化性: 34.83672 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.62
• LOG S: -2.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6