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

• ChemBase编号: 664044
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H22ClN3O/c1-13-8-16(19)5-6-17(13)18(23)15-4-3-7-22(12-15)11-14-9-20-21(2)10-14/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3
• InChIKey: RPGRVNMOFONXLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.556879
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3838707
• LogD (pH = 7.4): 3.0482256
• Log P: 3.4432259
• 摩尔折射率: 105.3951 cm^3
• 极化性: 35.860107 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: 3.54
• LOG S: -3.52
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4