1-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 334708
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(CC(=O)N2CC(Nc3cc4c(OCO4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCO2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H23N3O4/c1-12-16(13(2)26-21-12)9-19(23)22-7-3-4-15(10-22)20-14-5-6-17-18(8-14)25-11-24-17/h5-6,8,15,20H,3-4,7,9-11H2,1-2H3
• InChIKey: NPYSZFUOCGMERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: N-1,3-benzodioxol-5-yl-1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1737657
• LogD (pH = 7.4): 1.3081627
• Log P: 1.3101776
• 摩尔折射率: 97.4253 cm^3
• 极化性: 36.45231 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.64
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4