4-{3-[4-(cyclopentylmethyl)piperazine-1-carbonyl]phenyl}phenol

• ChemBase编号: 355458
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(N1CCN(CC2CCCC2)CC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C23H28N2O2/c26-22-10-8-19(9-11-22)20-6-3-7-21(16-20)23(27)25-14-12-24(13-15-25)17-18-4-1-2-5-18/h3,6-11,16,18,26H,1-2,4-5,12-15,17H2
• InChIKey: AVMOCFSLMZOZNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(cyclopentylmethyl)piperazine-1-carbonyl]phenyl}phenol
• IUPAC传统名: 4-{3-[4-(cyclopentylmethyl)piperazine-1-carbonyl]phenyl}phenol
• 别名: 3'-{[4-(cyclopentylmethyl)piperazin-1-yl]carbonyl}biphenyl-4-ol

理论计算性质

JChem

• Acid pKa: 9.867758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6651467
• LogD (pH = 7.4): 3.4278061
• Log P: 4.0343094
• 摩尔折射率: 109.241 cm^3
• 极化性: 43.231274 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4