1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 322923
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-21-10-14(11-22-7-5-12(6-8-22)17(19)23)16(20-21)13-3-2-4-15(18)9-13/h2-4,9-10,12H,5-8,11H2,1H3,(H2,19,23)
• InChIKey: WLUWCDJOIKJJID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.043844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.819054
• LogD (pH = 7.4): 0.86814773
• Log P: 2.245791
• 摩尔折射率: 103.2772 cm^3
• 极化性: 36.59986 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.2
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4