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

• ChemBase编号: 488607
• 分子式: C30H39N5O3
• 平均质量: 517.66236
• 单一同位素质量: 517.30529013
• SMILES: c1(CC(=O)N2CC(COc3ccc(CN4CCN(Cc5cnccc5)CC4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)Cc1c(C)noc1C
• InChI: InChI=1S/C30H39N5O3/c1-23-29(24(2)38-32-23)17-30(36)35-12-4-6-27(21-35)22-37-28-9-7-25(8-10-28)19-33-13-15-34(16-14-33)20-26-5-3-11-31-18-26/h3,5,7-11,18,27H,4,6,12-17,19-22H2,1-2H3
• InChIKey: TWXLJQAOKVJXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[4-({1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}methoxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.07128324
• LogD (pH = 7.4): 1.814948
• Log P: 2.3965662
• 摩尔折射率: 149.9163 cm^3
• 极化性: 57.379223 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.08
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 9