N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 503305
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: C(=O)(NC1CN(CC2CCCCC2)CCC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C24H34N2O2/c1-24(2,28)14-13-19-10-6-11-21(16-19)23(27)25-22-12-7-15-26(18-22)17-20-8-4-3-5-9-20/h6,10-11,16,20,22,28H,3-5,7-9,12,15,17-18H2,1-2H3,(H,25,27)
• InChIKey: YDIBGUYDVCSQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.679951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7785684
• LogD (pH = 7.4): 2.293385
• Log P: 4.0497003
• 摩尔折射率: 112.5132 cm^3
• 极化性: 44.0521 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.88
• LOG S: -6.09
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6