N-[(2-fluorophenyl)methyl]-3-{1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 449809
• 分子式: C27H31FN2O3
• 平均质量: 450.5450432
• 单一同位素质量: 450.23187108
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H31FN2O3/c1-27(2,33)16-15-20-9-12-22(13-10-20)26(32)30-17-5-6-21(19-30)11-14-25(31)29-18-23-7-3-4-8-24(23)28/h3-4,7-10,12-13,21,33H,5-6,11,14,17-19H2,1-2H3,(H,29,31)
• InChIKey: BTTJJSAFBIAMOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.672018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.743027
• LogD (pH = 7.4): 3.743027
• Log P: 3.7430272
• 摩尔折射率: 125.4635 cm^3
• 极化性: 48.18249 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -6.36
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8