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

• ChemBase编号: 426374
• 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(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c25-20-5-1-4-19(15-20)22-9-11-23(12-10-22)21(26)17-3-2-8-24(16-17)18-6-13-27-14-7-18/h1,4-5,15,17-18,25H,2-3,6-14,16H2
• InChIKey: FXAPHVWSRFSRTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.523172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9909797
• LogD (pH = 7.4): -0.9772887
• Log P: 0.7988734
• 摩尔折射率: 106.8366 cm^3
• 极化性: 40.940388 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: 2.65
• LOG S: -4.19
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3