3-(4-methoxy-3,5-dimethylbenzoyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 567437
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H27N3O2/c1-14-8-18(9-15(2)20(14)25-4)19(24)17-6-5-7-23(13-17)12-16-10-21-22(3)11-16/h8-11,17H,5-7,12-13H2,1-4H3
• InChIKey: YZPQJMCHOFAYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.7318
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0291852
• LogD (pH = 7.4): 2.729822
• Log P: 3.1949313
• 摩尔折射率: 112.0947 cm^3
• 极化性: 38.275436 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: 3.47
• LOG S: -3.29
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4