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

• ChemBase编号: 795275
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cn(nc1C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-17(11-21(2)20-14)13-22-9-5-7-16(12-22)19(23)15-6-4-8-18(10-15)24-3/h4,6,8,10-11,16H,5,7,9,12-13H2,1-3H3
• InChIKey: PQVUDMYXCPQPER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.349632
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03514181
• LogD (pH = 7.4): 1.762992
• Log P: 2.2994587
• 摩尔折射率: 106.6038 cm^3
• 极化性: 36.50616 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: 2.69
• LOG S: -2.4
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4