3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 580959
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H30N2O4/c1-17-4-7-20(29-17)14-24-23(26)9-6-18-3-2-10-25(15-18)16-19-5-8-21-22(13-19)28-12-11-27-21/h4-5,7-8,13,18H,2-3,6,9-12,14-16H2,1H3,(H,24,26)
• InChIKey: JYGAJIZILRMCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.939588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17788704
• LogD (pH = 7.4): 1.5872107
• Log P: 2.6130242
• 摩尔折射率: 111.9112 cm^3
• 极化性: 43.27933 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: 3.54
• LOG S: -4.07
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7