1-[4-(benzyloxy)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 437396
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)Cc2cnccc2)CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O2/c22-19(13-17-7-4-10-20-14-17)21-11-8-18(9-12-21)23-15-16-5-2-1-3-6-16/h1-7,10,14,18H,8-9,11-13,15H2
• InChIKey: GUQYXXMEEYJKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6383564
• LogD (pH = 7.4): 1.7182436
• Log P: 1.7193904
• 摩尔折射率: 89.9124 cm^3
• 极化性: 34.922424 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.02
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5