N-cyclopropyl-3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 385281
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C(#Cc1ccc(CN2CCC(CCC(=O)NC3CC3)CC2)cc1)C(O)(C)C
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H32N2O2/c1-23(2,27)14-11-18-3-5-20(6-4-18)17-25-15-12-19(13-16-25)7-10-22(26)24-21-8-9-21/h3-6,19,21,27H,7-10,12-13,15-17H2,1-2H3,(H,24,26)
• InChIKey: ALXWAYBGZYMVFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34422588
• LogD (pH = 7.4): 1.1960936
• Log P: 2.9068673
• 摩尔折射率: 107.5936 cm^3
• 极化性: 42.42626 Å^3
• 极化表面积: 52.57 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: 1.79
• LOG S: -5.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8