3-(3,4-dimethoxybenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine

• ChemBase编号: 506324
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(C1CN(Cc2n[nH]cc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C18H23N3O3/c1-23-16-6-5-13(10-17(16)24-2)18(22)14-4-3-9-21(11-14)12-15-7-8-19-20-15/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: BWALEYSZEFGDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• 别名: (3,4-dimethoxyphenyl)[1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 14.189023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7220361
• LogD (pH = 7.4): 1.8852806
• Log P: 1.9682131
• 摩尔折射率: 92.7373 cm^3
• 极化性: 35.50884 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.07
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4