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

• ChemBase编号: 834590
• 分子式: C25H36N2O5
• 平均质量: 444.56374
• 单一同位素质量: 444.26242226
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CCC(c2oc(cc2)C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)CCC(c1ccc(o1)C)C)OC
• InChI: InChI=1S/C25H36N2O5/c1-18(23-8-5-19(2)31-23)9-13-27-14-10-20(11-15-27)32-24-17-21(30-4)6-7-22(24)25(28)26-12-16-29-3/h5-8,17-18,20H,9-16H2,1-4H3,(H,26,28)
• InChIKey: WHJGOUDAZZXEBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3319243
• LogD (pH = 7.4): 1.3939632
• Log P: 2.6386266
• 摩尔折射率: 125.5889 cm^3
• 极化性: 48.10137 Å^3
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.25
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 9