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

• ChemBase编号: 593285
• 分子式: C25H29FN2O2
• 平均质量: 408.5083632
• 单一同位素质量: 408.2213064
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C25H29FN2O2/c1-25(2,30)14-13-19-8-6-10-20(16-19)24(29)27(3)22-11-7-15-28(18-22)17-21-9-4-5-12-23(21)26/h4-6,8-10,12,16,22,30H,7,11,15,17-18H2,1-3H3
• InChIKey: KDXAVSNSNMLCRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1931636
• LogD (pH = 7.4): 3.756131
• Log P: 4.0262685
• 摩尔折射率: 116.4939 cm^3
• 极化性: 44.80741 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6