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

• ChemBase编号: 338568
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(CC(=O)N2CCC(Oc3cc(CN4CCN(c5ncccc5)CC4)ccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1)Cc1c(C)noc1C
• InChI: InChI=1S/C28H35N5O3/c1-21-26(22(2)36-30-21)19-28(34)33-12-9-24(10-13-33)35-25-7-5-6-23(18-25)20-31-14-16-32(17-15-31)27-8-3-4-11-29-27/h3-8,11,18,24H,9-10,12-17,19-20H2,1-2H3
• InChIKey: YRLJNPHRNUWADI-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-(pyridin-2-yl)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-(pyridin-2-yl)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-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.58014244
• LogD (pH = 7.4): 2.3423176
• Log P: 2.6555133
• 摩尔折射率: 141.3965 cm^3
• 极化性: 53.31551 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -4.83
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7