2-methyl-6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 454028
• 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(ccc2)C)O)CCC1
• Canonical SMILES: O=C(c1cccc(c1O)C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)22-11-9-20-18(22)15-7-5-10-21(12-15)19(24)16-8-4-6-14(3)17(16)23/h4,6,8-9,11,13,15,23H,5,7,10,12H2,1-3H3
• InChIKey: ATMUSUQJTFHKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-6-methylphenol
• 别名: 2-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.553514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9028947
• LogD (pH = 7.4): 3.5015352
• Log P: 3.5583577
• 摩尔折射率: 95.0537 cm^3
• 极化性: 35.86138 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: 1.97
• LOG S: -2.69
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3