2-{4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 378812
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCC(c2cc(O)ccc2)CC1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H27N3O3/c20-18(24)13-21-8-4-15(5-9-21)19(25)22-10-6-14(7-11-22)16-2-1-3-17(23)12-16/h1-3,12,14-15,23H,4-11,13H2,(H2,20,24)
• InChIKey: GWOHBAUIWAVPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[4-(3-hydroxyphenyl)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.457249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1883682
• LogD (pH = 7.4): 0.31443742
• Log P: 0.5423542
• 摩尔折射率: 96.6589 cm^3
• 极化性: 37.363815 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.84
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4