N-(2-fluorophenyl)-3-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 500368
• 分子式: C25H29FN2O2
• 平均质量: 408.5083632
• 单一同位素质量: 408.2213064
• SMILES: N1(Cc2ccc(C#CCCO)cc2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C25H29FN2O2/c26-23-8-1-2-9-24(23)27-25(30)15-14-21-7-5-16-28(18-21)19-22-12-10-20(11-13-22)6-3-4-17-29/h1-2,8-13,21,29H,4-5,7,14-19H2,(H,27,30)
• InChIKey: HAWUOPIISSKHON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.974657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1342467
• LogD (pH = 7.4): 2.77902
• Log P: 4.271036
• 摩尔折射率: 117.7782 cm^3
• 极化性: 45.01516 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -5.68
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9