3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 863861
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(c2OCOc2ccc1)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C22H28N2O4/c1-16-7-9-19(28-16)12-23-21(25)10-8-17-4-3-11-24(13-17)14-18-5-2-6-20-22(18)27-15-26-20/h2,5-7,9,17H,3-4,8,10-15H2,1H3,(H,23,25)
• InChIKey: LJRVLJSDASHGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.752022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06495839
• LogD (pH = 7.4): 1.8389422
• Log P: 2.7231252
• 摩尔折射率: 106.7207 cm^3
• 极化性: 41.4378 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.57
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7