4-{3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}phenol

• ChemBase编号: 604732
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2cc(c3ccc(cc3)O)ccc2)CC1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C22H23N3O2/c1-24-14-11-23-21(24)17-9-12-25(13-10-17)22(27)19-4-2-3-18(15-19)16-5-7-20(26)8-6-16/h2-8,11,14-15,17,26H,9-10,12-13H2,1H3
• InChIKey: JCVMVIFCBMCNSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}phenol
• IUPAC传统名: 4-{3-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenyl}phenol
• 别名: 3'-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}biphenyl-4-ol

理论计算性质

JChem

• 极化性: 41.36707 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.861863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4169621
• LogD (pH = 7.4): 3.0787494
• Log P: 3.1128712
• 摩尔折射率: 106.1353 cm^3

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.59