4-{3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]phenyl}phenol

• ChemBase编号: 683079
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)O)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C22H26N2O2/c1-16-5-2-3-12-24(16)20-14-23(15-20)22(26)19-7-4-6-18(13-19)17-8-10-21(25)11-9-17/h4,6-11,13,16,20,25H,2-3,5,12,14-15H2,1H3
• InChIKey: XSRBJVCUIJIOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]phenyl}phenol
• IUPAC传统名: 4-{3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]phenyl}phenol
• 别名: 3'-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}biphenyl-4-ol

理论计算性质

JChem

• Acid pKa: 9.866011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4588878
• LogD (pH = 7.4): 3.1998205
• Log P: 3.788726
• 摩尔折射率: 104.328 cm^3
• 极化性: 41.38521 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3