1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methoxybenzoyl)piperidine

• ChemBase编号: 457997
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nnc(o1)CN1CC(C(=O)c2cc(OC)ccc2)CCC1)C1CC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C19H23N3O3/c1-24-16-6-2-4-14(10-16)18(23)15-5-3-9-22(11-15)12-17-20-21-19(25-17)13-7-8-13/h2,4,6,10,13,15H,3,5,7-9,11-12H2,1H3
• InChIKey: FSULLZZQMZFMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• IUPAC传统名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• 别名: {1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}(3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.347803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.811928
• LogD (pH = 7.4): 1.6625211
• Log P: 1.6976956
• 摩尔折射率: 95.2014 cm^3
• 极化性: 36.019028 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.6
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6