N-cyclopropyl-4-methoxy-2-({1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 700160
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CCC(c2oc(cc2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCC(c1ccc(o1)C)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H34N2O4/c1-17(23-9-4-18(2)30-23)10-13-27-14-11-20(12-15-27)31-24-16-21(29-3)7-8-22(24)25(28)26-19-5-6-19/h4,7-9,16-17,19-20H,5-6,10-15H2,1-3H3,(H,26,28)
• InChIKey: ZANSOJNOJZDMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-({1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-({1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-2-({1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.3357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18064834
• LogD (pH = 7.4): 1.9065466
• Log P: 3.1511667
• 摩尔折射率: 121.7566 cm^3
• 极化性: 46.672726 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.82
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8