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

• ChemBase编号: 745558
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,25)11-10-15-5-3-7-17(13-15)19(24)22-12-4-6-16(14-22)8-9-18(21)23/h3,5,7,13,16,25H,4,6,8-12,14H2,1-2H3,(H2,21,23)
• InChIKey: BZVQLXRWIVXOIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.316464
• 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: 38.12304 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