2-(benzyloxy)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 355855
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)COCc2ccccc2)C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)COCc1ccccc1
• InChI: InChI=1S/C20H30N2O2/c23-20(17-24-16-18-8-2-1-3-9-18)22-14-5-4-10-19(22)11-15-21-12-6-7-13-21/h1-3,8-9,19H,4-7,10-17H2
• InChIKey: PFCXGNDIXQWNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(benzyloxy)acetyl]-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.776161
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.99456257
• LogD (pH = 7.4): 0.3677257
• Log P: 2.3619504
• 摩尔折射率: 97.563 cm^3
• 极化性: 38.07938 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7