4-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 632320
• 分子式: C24H26FNO3
• 平均质量: 395.4665432
• 单一同位素质量: 395.18967192
• SMILES: c1(C(=O)C2CN(Cc3ccc(C#CCCO)cc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C24H26FNO3/c1-29-23-12-11-21(25)15-22(23)24(28)20-6-4-13-26(17-20)16-19-9-7-18(8-10-19)5-2-3-14-27/h7-12,15,20,27H,3-4,6,13-14,16-17H2,1H3
• InChIKey: RXRYKVDCLRXGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: (5-fluoro-2-methoxyphenyl){1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.370935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6720556
• LogD (pH = 7.4): 3.3845198
• Log P: 3.8780859
• 摩尔折射率: 110.5281 cm^3
• 极化性: 42.70818 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.56
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7