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

• ChemBase编号: 333882
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C22H31N3O3/c1-5-10-25-16(2)18(13-23-25)15-24-11-6-7-17(14-24)22(26)20-9-8-19(27-3)12-21(20)28-4/h8-9,12-13,17H,5-7,10-11,14-15H2,1-4H3
• InChIKey: WUMJKGOGMFJRSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: (2,4-dimethoxyphenyl){1-[(5-methyl-1-propyl-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): 1.0712702
• LogD (pH = 7.4): 2.7195818
• Log P: 3.089309
• 摩尔折射率: 122.8978 cm^3
• 极化性: 42.71043 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.57
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4