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

• ChemBase编号: 782532
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cn(nc1C)C
• InChI: InChI=1S/C18H22ClN3O/c1-13-16(10-21(2)20-13)12-22-9-3-4-15(11-22)18(23)14-5-7-17(19)8-6-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3
• InChIKey: NXVHVQDLIZFEKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.451527
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7893493
• LogD (pH = 7.4): 2.5190125
• Log P: 3.0611746
• 摩尔折射率: 104.9454 cm^3
• 极化性: 35.856133 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.26
• LOG S: -3.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4