N-({1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide

• ChemBase编号: 450884
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(C(=O)NCC2CN(Cc3oc(cc3)CC)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)CNC(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C22H30N2O4/c1-4-17-10-11-18(28-17)15-24-12-6-7-16(14-24)13-23-22(25)19-8-5-9-20(26-2)21(19)27-3/h5,8-11,16H,4,6-7,12-15H2,1-3H3,(H,23,25)
• InChIKey: CEECTNLUZIKOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• IUPAC传统名: N-({1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• 别名: N-({1-[(5-ethyl-2-furyl)methyl]-3-piperidinyl}methyl)-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.821181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0069945077
• LogD (pH = 7.4): 1.7753689
• Log P: 2.7679868
• 摩尔折射率: 109.807 cm^3
• 极化性: 41.954796 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.88
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5