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

• ChemBase编号: 843586
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(C(=O)C2CN(Cc3n[nH]c(c3)CC(C)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C22H31N3O3/c1-15(2)10-17-11-18(24-23-17)14-25-9-5-6-16(13-25)22(26)20-8-7-19(27-3)12-21(20)28-4/h7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3,(H,23,24)
• InChIKey: DCYMYPHKDHJYAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3475192
• LogD (pH = 7.4): 3.366017
• Log P: 3.4218845
• 摩尔折射率: 111.5606 cm^3
• 极化性: 42.79126 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -3.8
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5