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

• ChemBase编号: 752145
• 分子式: C27H33FN2O2
• 平均质量: 436.5615232
• 单一同位素质量: 436.25260653
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C#CC(O)(C)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C27H33FN2O2/c1-27(2,32)16-14-21-10-12-24(13-11-21)26(31)29(3)19-22-7-6-17-30(20-22)18-15-23-8-4-5-9-25(23)28/h4-5,8-13,22,32H,6-7,15,17-20H2,1-3H3
• InChIKey: NUOGDASCMRWGCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.709647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3797723
• LogD (pH = 7.4): 3.1024964
• Log P: 4.359684
• 摩尔折射率: 126.1889 cm^3
• 极化性: 48.41783 Å^3

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.57