2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 475469
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(N(CC1CCN(Cc2oc(cc2)C)CC1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccc(o1)C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N2O4/c1-16-3-5-19(28-16)14-24-9-7-17(8-10-24)13-23(2)22(25)12-18-4-6-20-21(11-18)27-15-26-20/h3-6,11,17H,7-10,12-15H2,1-2H3
• InChIKey: XPNKQYUPRLBJAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48566288
• LogD (pH = 7.4): 1.2735924
• Log P: 2.3463252
• 摩尔折射率: 107.1704 cm^3
• 极化性: 41.438473 Å^3
• 极化表面积: 55.15 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: 0
• Log P: 2.75
• LOG S: -4.35
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6