4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 659675
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: c12c(noc1CCN(C2)C1CCN(Cc2occc2)CC1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H23F2N3O2/c23-19-4-3-15(12-20(19)24)22-18-14-27(10-7-21(18)29-25-22)16-5-8-26(9-6-16)13-17-2-1-11-28-17/h1-4,11-12,16H,5-10,13-14H2
• InChIKey: TZNMHSZCVJTRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 4-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(furan-2-ylmethyl)piperidine
• 别名: 3-(3,4-difluorophenyl)-5-[1-(2-furylmethyl)-4-piperidinyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9037896
• LogD (pH = 7.4): 1.6373385
• Log P: 3.1403816
• 摩尔折射率: 106.9918 cm^3
• 极化性: 41.13122 Å^3
• 极化表面积: 45.65 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.26
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 4