3-{4-[(3-hydroxyphenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 326552
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C18H26N4O3/c19-18(25)22-6-2-4-15(13-22)17(24)21-9-7-20(8-10-21)12-14-3-1-5-16(23)11-14/h1,3,5,11,15,23H,2,4,6-10,12-13H2,(H2,19,25)
• InChIKey: WYYJBBCLZQXVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-hydroxyphenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{4-[(3-hydroxyphenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-{[4-(3-hydroxybenzyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.416668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7016844
• LogD (pH = 7.4): 0.17809327
• Log P: 0.22097327
• 摩尔折射率: 95.4231 cm^3
• 极化性: 36.669815 Å^3
• 极化表面积: 90.11 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: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -1.79
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 3