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

• ChemBase编号: 589181
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(nnc(o1)CN1CC(CCc2ccc(F)cc2)CCC1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C19H24FN3O/c20-17-9-5-14(6-10-17)3-4-15-2-1-11-23(12-15)13-18-21-22-19(24-18)16-7-8-16/h5-6,9-10,15-16H,1-4,7-8,11-13H2
• InChIKey: YKIHYMGCXFOIRZ-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-[2-(4-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]piperidine
• 别名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.265515
• LogD (pH = 7.4): 2.9012547
• Log P: 3.2530918
• 摩尔折射率: 92.8202 cm^3
• 极化性: 34.862526 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.6
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6