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

• ChemBase编号: 651718
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C23H30N2O3/c1-23(2,28)14-11-17-3-6-19(7-4-17)22(27)25-15-12-18(13-16-25)5-10-21(26)24-20-8-9-20/h3-4,6-7,18,20,28H,5,8-10,12-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: PTGDZBYFOKEBPZ-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)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.702063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2634625
• LogD (pH = 7.4): 2.2634628
• Log P: 2.263463
• 摩尔折射率: 107.9227 cm^3
• 极化性: 41.888298 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -6.09
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7