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

• ChemBase编号: 532251
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(oc(cc1)C)C(CCN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)CCC(c1ccc(o1)C)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H34N2O4/c1-17(22-8-4-18(2)30-22)10-13-27-14-11-21(12-15-27)31-24-16-19(5-9-23(24)29-3)25(28)26-20-6-7-20/h4-5,8-9,16-17,20-21H,6-7,10-15H2,1-3H3,(H,26,28)
• InChIKey: QGMURZOLBDKEJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20455638
• LogD (pH = 7.4): 1.9379468
• Log P: 3.1511667
• 摩尔折射率: 121.7566 cm^3
• 极化性: 46.67215 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: 3.53
• LOG S: -5.79
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8