N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide

• ChemBase编号: 731240
• 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(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H34N2O4/c1-18(22-6-3-19(2)31-22)9-12-27-13-10-20(11-14-27)4-8-25(28)26-21-5-7-23-24(17-21)30-16-15-29-23/h3,5-7,17-18,20H,4,8-16H2,1-2H3,(H,26,28)
• InChIKey: VFIZSYYEBDMDOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.302245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39904863
• LogD (pH = 7.4): 1.7235668
• Log P: 3.770461
• 摩尔折射率: 122.9156 cm^3
• 极化性: 46.8768 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: 4.93
• LOG S: -5.94
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8