ethyl 2-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-2-yl}acetate

• ChemBase编号: 696467
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(nnc(o1)CN1C(CC(=O)OCC)CCCC1)C1CC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C15H23N3O3/c1-2-20-14(19)9-12-5-3-4-8-18(12)10-13-16-17-15(21-13)11-6-7-11/h11-12H,2-10H2,1H3
• InChIKey: CJMJHUQPDGTHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34586495
• LogD (pH = 7.4): 0.8967159
• Log P: 0.999941
• 摩尔折射率: 78.8071 cm^3
• 极化性: 30.176056 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.66
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7