N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(5-methylfuran-2-yl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 376360
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H29N3O4/c1-18-2-8-23(33-18)16-27-21-10-12-29(13-11-21)22-6-4-20(5-7-22)26(30)28-15-19-3-9-24-25(14-19)32-17-31-24/h2-9,14,21,27H,10-13,15-17H2,1H3,(H,28,30)
• InChIKey: FYXHLHINOMDARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(5-methylfuran-2-yl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(5-methylfuran-2-yl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[(5-methyl-2-furyl)methyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.680733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30054146
• LogD (pH = 7.4): 1.9619963
• Log P: 3.131352
• 摩尔折射率: 127.1508 cm^3
• 极化性: 48.26605 Å^3
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.81
• LOG S: -5.56
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 7