3-(2,4-dimethoxybenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine

• ChemBase编号: 617448
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)C2CN(Cc3nocc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C18H22N2O4/c1-22-15-5-6-16(17(10-15)23-2)18(21)13-4-3-8-20(11-13)12-14-7-9-24-19-14/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3
• InChIKey: WUQCBHDARGBBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine
• 别名: (2,4-dimethoxyphenyl)[1-(3-isoxazolylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.207779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1498402
• LogD (pH = 7.4): 1.9940257
• Log P: 2.0285745
• 摩尔折射率: 90.4919 cm^3
• 极化性: 34.697197 Å^3
• 极化表面积: 64.8 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: 2.36
• LOG S: -1.12
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4