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

• ChemBase编号: 380972
• 分子式: C24H26FNO3
• 平均质量: 395.4665432
• 单一同位素质量: 395.18967192
• SMILES: C(=O)(C1CN(Cc2ccc(C#CCCO)cc2)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C24H26FNO3/c1-29-23-12-11-20(15-22(23)25)24(28)21-6-4-13-26(17-21)16-19-9-7-18(8-10-19)5-2-3-14-27/h7-12,15,21,27H,3-4,6,13-14,16-17H2,1H3
• InChIKey: ADPYZLWJEHJGCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4376372
• LogD (pH = 7.4): 3.1984928
• Log P: 3.8780859
• 摩尔折射率: 110.5281 cm^3
• 极化性: 42.70608 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: 3.68
• LOG S: -4.48
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7