N-[(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 820392
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(#Cc1ccc(CN2CC(CNC(=O)c3occc3)CCC2)cc1)C(O)(C)C
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H28N2O3/c1-23(2,27)12-11-18-7-9-19(10-8-18)16-25-13-3-5-20(17-25)15-24-22(26)21-6-4-14-28-21/h4,6-10,14,20,27H,3,5,13,15-17H2,1-2H3,(H,24,26)
• InChIKey: USUTYJNZEIHMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• 别名: N-({1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.542788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18580888
• LogD (pH = 7.4): 1.5463572
• Log P: 2.7648914
• 摩尔折射率: 108.7117 cm^3
• 极化性: 42.029804 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -5.26
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7