2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 720721
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(CC(Cc2cc3c(OCO3)cc2)(CCC1)C)CC(=O)NCc1occc1
• Canonical SMILES: O=C(CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)NCc1ccco1
• InChI: InChI=1S/C21H26N2O4/c1-21(11-16-5-6-18-19(10-16)27-15-26-18)7-3-8-23(14-21)13-20(24)22-12-17-4-2-9-25-17/h2,4-6,9-10H,3,7-8,11-15H2,1H3,(H,22,24)
• InChIKey: DLCXUIRERSNKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-N-(furan-2-ylmethyl)acetamide
• 别名: 2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.165029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82898325
• LogD (pH = 7.4): 2.3932245
• Log P: 2.664552
• 摩尔折射率: 101.2697 cm^3
• 极化性: 39.601025 Å^3
• 极化表面积: 63.94 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: 3.77
• LOG S: -5.31
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6