3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 409290
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C24H34N4O3/c1-18-21(19(2)31-25-18)10-11-24(29)28-12-6-7-20(17-28)26-13-15-27(16-14-26)22-8-4-5-9-23(22)30-3/h4-5,8-9,20H,6-7,10-17H2,1-3H3
• InChIKey: BWICVVYDJKFJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52406186
• LogD (pH = 7.4): 2.1354747
• Log P: 2.4562268
• 摩尔折射率: 123.0075 cm^3
• 极化性: 46.469368 Å^3
• 极化表面积: 62.05 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -3.37
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5