2-methyl-5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 587699
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cc(c(cc2)C)O)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)22-11-8-20-18(22)15-6-9-21(10-7-15)19(24)16-5-4-14(3)17(23)12-16/h4-5,8,11-13,15,23H,6-7,9-10H2,1-3H3
• InChIKey: YPYWONKZQUOFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 5-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-2-methylphenol
• 别名: 5-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.198392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0834317
• LogD (pH = 7.4): 2.7165647
• Log P: 2.7524502
• 摩尔折射率: 95.2077 cm^3
• 极化性: 35.859364 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.35
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3