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

• ChemBase编号: 792679
• 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)C1CN(C(=O)c2c(c(O)ccc2)C)CCC1
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)22-11-9-20-18(22)15-6-5-10-21(12-15)19(24)16-7-4-8-17(23)14(16)3/h4,7-9,11,13,15,23H,5-6,10,12H2,1-3H3
• InChIKey: IMKNNKXLACCDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 3-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-2-methylphenol
• 别名: 3-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.27775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2532058
• LogD (pH = 7.4): 2.8752594
• Log P: 2.9083576
• 摩尔折射率: 95.0537 cm^3
• 极化性: 35.860203 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: 1.62
• LOG S: -2.39
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3