2-(4-hydroxyphenyl)-N-[1-(piperidine-1-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 688516
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CCC(NC(=O)C(c2ccc(cc2)O)C)CC1)N1CCCCC1
• Canonical SMILES: CC(c1ccc(cc1)O)C(=O)NC1CCN(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-15(16-5-7-18(24)8-6-16)19(25)21-17-9-13-23(14-10-17)20(26)22-11-3-2-4-12-22/h5-8,15,17,24H,2-4,9-14H2,1H3,(H,21,25)
• InChIKey: PPVHKGUOECRPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-N-[1-(piperidine-1-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: 2-(4-hydroxyphenyl)-N-[1-(piperidine-1-carbonyl)piperidin-4-yl]propanamide
• 别名: 2-(4-hydroxyphenyl)-N-[1-(piperidin-1-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.493964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4849772
• LogD (pH = 7.4): 1.481558
• Log P: 1.4850217
• 摩尔折射率: 100.9743 cm^3
• 极化性: 38.815987 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.62
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3