1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]piperidine

• ChemBase编号: 315673
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: c1(nnc(o1)CN1CC(CCc2c(F)cccc2F)CCC1)C1CC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1nnc(o1)C1CC1)F
• InChI: InChI=1S/C19H23F2N3O/c20-16-4-1-5-17(21)15(16)9-6-13-3-2-10-24(11-13)12-18-22-23-19(25-18)14-7-8-14/h1,4-5,13-14H,2-3,6-12H2
• InChIKey: ZXKLXUMTDGHMNJ-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-(2,6-difluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]piperidine
• 别名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6524397
• LogD (pH = 7.4): 3.1662664
• Log P: 3.395794
• 摩尔折射率: 93.0366 cm^3
• 极化性: 34.58055 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: 3.6
• LOG S: -3.8
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6