3-(2,4-dimethoxybenzoyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 425455
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C20H27N3O3/c1-14-16(11-21-22(14)2)13-23-9-5-6-15(12-23)20(24)18-8-7-17(25-3)10-19(18)26-4/h7-8,10-11,15H,5-6,9,12-13H2,1-4H3
• InChIKey: MMSXFLYXWUFFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: (2,4-dimethoxyphenyl){1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.208572
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14914523
• LogD (pH = 7.4): 1.8140731
• Log P: 2.2099786
• 摩尔折射率: 113.6252 cm^3
• 极化性: 39.02948 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.44
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4