1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 492571
• 分子式: C20H23ClN2O4
• 平均质量: 390.86062
• 单一同位素质量: 390.13463491
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CCc1onc(c1)Cl
• InChI: InChI=1S/C20H23ClN2O4/c1-20(11-14-3-5-16-17(9-14)26-13-25-16)7-2-8-23(12-20)19(24)6-4-15-10-18(21)22-27-15/h3,5,9-10H,2,4,6-8,11-13H2,1H3
• InChIKey: NJRRDMOQMLAKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4437788
• LogD (pH = 7.4): 3.4437792
• Log P: 3.4437792
• 摩尔折射率: 102.3964 cm^3
• 极化性: 39.27953 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.96
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5