4-{4-[1-(oxan-4-yl)piperidine-3-carbonyl]piperazin-1-yl}phenol

• ChemBase编号: 513509
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N1CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)C(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c25-20-5-3-18(4-6-20)22-10-12-23(13-11-22)21(26)17-2-1-9-24(16-17)19-7-14-27-15-8-19/h3-6,17,19,25H,1-2,7-16H2
• InChIKey: LIGPLGRYLTYEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(oxan-4-yl)piperidine-3-carbonyl]piperazin-1-yl}phenol
• IUPAC传统名: 4-{4-[1-(oxan-4-yl)piperidine-3-carbonyl]piperazin-1-yl}phenol
• 别名: 4-(4-{[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]carbonyl}-1-piperazinyl)phenol

理论计算性质

JChem

• Acid pKa: 10.4408045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0220282
• LogD (pH = 7.4): -0.98967147
• Log P: 1.0361431
• 摩尔折射率: 106.8366 cm^3
• 极化性: 40.93922 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3