N-cyclopropyl-2-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 684000
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(o1)CC)C(=O)NC1CC1
• InChI: InChI=1S/C23H30N2O4/c1-3-17-6-7-20(28-17)15-25-12-10-18(11-13-25)29-22-14-19(27-2)8-9-21(22)23(26)24-16-4-5-16/h6-9,14,16,18H,3-5,10-13,15H2,1-2H3,(H,24,26)
• InChIKey: KCCZOZIKNFCMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-2-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-2-({1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3558628
• LogD (pH = 7.4): 2.1068072
• Log P: 2.7313938
• 摩尔折射率: 112.299 cm^3
• 极化性: 43.066776 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: 3.42
• LOG S: -4.92
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6