N-[(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 588738
• 分子式: C23H26N2O2S
• 平均质量: 394.52974
• 单一同位素质量: 394.17149908
• SMILES: c1(oc(cc1)C)c1c(CN2CC(CNC(=O)c3sccc3)CCC2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C23H26N2O2S/c1-17-10-11-21(27-17)20-8-3-2-7-19(20)16-25-12-4-6-18(15-25)14-24-23(26)22-9-5-13-28-22/h2-3,5,7-11,13,18H,4,6,12,14-16H2,1H3,(H,24,26)
• InChIKey: NRUAGXAWJGDKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-({1-[2-(5-methyl-2-furyl)benzyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156065
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.98190415
• LogD (pH = 7.4): 2.6251528
• Log P: 4.1209135
• 摩尔折射率: 114.3827 cm^3
• 极化性: 44.69364 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.42
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6