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

• ChemBase编号: 403439
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)COCc2ccccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)COCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-20(16-24-14-17-6-2-1-3-7-17)22-11-5-9-19(13-22)25-15-18-8-4-10-21-12-18/h1-4,6-8,10,12,19H,5,9,11,13-16H2
• InChIKey: WPRWKFVBEHYIRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.783913
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8326567
• LogD (pH = 7.4): 1.8919797
• Log P: 1.8928051
• 摩尔折射率: 96.0357 cm^3
• 极化性: 37.45146 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.48
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7