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

• ChemBase编号: 374947
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(C1CN(C(=O)CC1)CC)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C18H25N3O3/c1-2-20-13-14(3-4-17(20)22)18(23)21-11-7-16(8-12-21)24-15-5-9-19-10-6-15/h5-6,9-10,14,16H,2-4,7-8,11-13H2,1H3
• InChIKey: SGSYSBTZPYVYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-ethyl-5-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-ethyl-5-{[4-(4-pyridinyloxy)-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): -0.821172
• LogD (pH = 7.4): -0.14383018
• Log P: -0.100956336
• 摩尔折射率: 90.033 cm^3
• 极化性: 35.024277 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.41
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4