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

• ChemBase编号: 577760
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(CC(=O)N2CC(CCC(=O)N3CCCC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H29N3O3/c1-14-17(15(2)25-20-14)12-19(24)22-11-5-6-16(13-22)7-8-18(23)21-9-3-4-10-21/h16H,3-13H2,1-2H3
• InChIKey: QPXCDQUJXATFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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): 0.7772741
• LogD (pH = 7.4): 0.7773214
• Log P: 0.777322
• 摩尔折射率: 96.802 cm^3
• 极化性: 36.60657 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.82
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5