3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 668171
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O5/c1-15-4-7-18(29-15)12-23-21(25)9-5-16-3-2-10-24(13-16)22(26)17-6-8-19-20(11-17)28-14-27-19/h4,6-8,11,16H,2-3,5,9-10,12-14H2,1H3,(H,23,25)
• InChIKey: IBJOXTYIUAUWKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0797205
• LogD (pH = 7.4): 2.0797205
• Log P: 2.0797207
• 摩尔折射率: 107.0498 cm^3
• 极化性: 40.944916 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.29
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6