2-(3-methoxyphenoxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 594236
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)COc2cc(OC)ccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H24N2O4/c1-24-17-6-2-7-18(11-17)26-15-20(23)22-10-4-8-19(13-22)25-14-16-5-3-9-21-12-16/h2-3,5-7,9,11-12,19H,4,8,10,13-15H2,1H3
• InChIKey: RPPCQLCMUMNLKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.5627
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6415375
• LogD (pH = 7.4): 1.7008605
• Log P: 1.7016858
• 摩尔折射率: 97.395 cm^3
• 极化性: 38.124573 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.81
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7