2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 673307
• 分子式: C28H34N4O5
• 平均质量: 506.59336
• 单一同位素质量: 506.25292021
• SMILES: c1(CC(=O)N2CCC(Oc3cc(CN4CCN(C(=O)c5occc5)CC4)ccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)C(=O)c1ccco1)Cc1c(C)noc1C
• InChI: InChI=1S/C28H34N4O5/c1-20-25(21(2)37-29-20)18-27(33)31-10-8-23(9-11-31)36-24-6-3-5-22(17-24)19-30-12-14-32(15-13-30)28(34)26-7-4-16-35-26/h3-7,16-17,23H,8-15,18-19H2,1-2H3
• InChIKey: JENBYSQIQLAFIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 1-[3-({1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}oxy)benzyl]-4-(2-furoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72868055
• LogD (pH = 7.4): 1.5007625
• Log P: 1.5289235
• 摩尔折射率: 140.074 cm^3
• 极化性: 52.815678 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.99
• LOG S: -3.66
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7