3-(4-chlorobenzoyl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 664250
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O/c1-2-22-12-14(10-20-22)11-21-9-3-4-16(13-21)18(23)15-5-7-17(19)8-6-15/h5-8,10,12,16H,2-4,9,11,13H2,1H3
• InChIKey: DOTUHSJRYLIXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine
• 别名: (4-chlorophenyl){1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.451529
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2585236
• LogD (pH = 7.4): 2.910826
• Log P: 3.2866125
• 摩尔折射率: 105.1025 cm^3
• 极化性: 35.935776 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.57
• LOG S: -3.48
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4