1-ethyl-5-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 472503
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(C1CN(C(=O)CC1)CC)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H27N3O3/c1-2-21-13-15(6-7-18(21)23)19(24)22-11-8-17(9-12-22)25-14-16-5-3-4-10-20-16/h3-5,10,15,17H,2,6-9,11-14H2,1H3
• InChIKey: XBCCWZABIZGOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-ethyl-5-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-ethyl-5-{[4-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0058229244
• LogD (pH = 7.4): 0.013860046
• Log P: 0.013963555
• 摩尔折射率: 94.6147 cm^3
• 极化性: 36.874214 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -0.94
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5