2-(2,3-dimethylphenoxy)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 342592
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)COc1cccc(c1C)C
• InChI: InChI=1S/C21H26N2O3/c1-16-5-3-7-20(17(16)2)26-15-21(24)23-11-8-19(9-12-23)25-14-18-6-4-10-22-13-18/h3-7,10,13,19H,8-9,11-12,14-15H2,1-2H3
• InChIKey: KZQMXXXRGOKZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(2,3-dimethylphenoxy)acetyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.584503
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3686478
• LogD (pH = 7.4): 2.4279716
• Log P: 2.428797
• 摩尔折射率: 101.235 cm^3
• 极化性: 39.128456 Å^3

Provided by Chembridge

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.82