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

• ChemBase编号: 762426
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCN(Cc2cc(O)ccc2)CC1)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)C(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C22H33N3O3/c26-21-3-1-2-18(16-21)17-23-10-12-25(13-11-23)22(27)19-4-8-24(9-5-19)20-6-14-28-15-7-20/h1-3,16,19-20,26H,4-15,17H2
• InChIKey: LEPVIHUVDYOGMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.19885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1891327
• LogD (pH = 7.4): -1.07082
• Log P: 0.33530596
• 摩尔折射率: 111.1047 cm^3
• 极化性: 43.161716 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.89
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4