3-(5-chloro-2-methoxybenzoyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 392816
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(C(=O)C2CN(Cc3cn(nc3)C)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cnn(c1)C)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-21-10-13(9-20-21)11-22-7-3-4-14(12-22)18(23)16-8-15(19)5-6-17(16)24-2/h5-6,8-10,14H,3-4,7,11-12H2,1-2H3
• InChIKey: MODATAWAMRABBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxybenzoyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(5-chloro-2-methoxybenzoyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: (5-chloro-2-methoxyphenyl){1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.863081
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99288607
• LogD (pH = 7.4): 2.5269613
• Log P: 2.772133
• 摩尔折射率: 106.8171 cm^3
• 极化性: 36.618046 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -2.96
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4