3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 481222
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: n1c(oc(c1CN1CC(CCC(=O)N2CCCC2)CCC1)C)c1sccc1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C21H29N3O2S/c1-16-18(22-21(26-16)19-7-5-13-27-19)15-23-10-4-6-17(14-23)8-9-20(25)24-11-2-3-12-24/h5,7,13,17H,2-4,6,8-12,14-15H2,1H3
• InChIKey: SJVXNLIWSXFQNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6070839
• LogD (pH = 7.4): 2.306818
• Log P: 2.769927
• 摩尔折射率: 118.5667 cm^3
• 极化性: 42.23988 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.78
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6