3-{1-[4-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 639875
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,25)12-11-15-5-8-17(9-6-15)19(24)22-13-3-4-16(14-22)7-10-18(21)23/h5-6,8-9,16,25H,3-4,7,10-14H2,1-2H3,(H2,21,23)
• InChIKey: NISQWLBYHLEFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-{1-[4-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}propanamide
• 别名: 3-{1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.317945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9115616
• LogD (pH = 7.4): 1.911562
• Log P: 1.911562
• 摩尔折射率: 99.4619 cm^3
• 极化性: 38.123005 Å^3
• 极化表面积: 83.63 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: 0.47
• LOG S: -2.13
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 7