2-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4,6-bis(propan-2-yl)phenol

• ChemBase编号: 566079
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)c(c(cc(c1)C(C)C)C(C)C)O
• Canonical SMILES: CC(c1cc(C(C)C)c(c(c1)C(=O)N1CCCC(C1)c1nccn1C)O)C
• InChI: InChI=1S/C22H31N3O2/c1-14(2)17-11-18(15(3)4)20(26)19(12-17)22(27)25-9-6-7-16(13-25)21-23-8-10-24(21)5/h8,10-12,14-16,26H,6-7,9,13H2,1-5H3
• InChIKey: VXLLGUMJEWEWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4,6-bis(propan-2-yl)phenol
• IUPAC传统名: 2,4-diisopropyl-6-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenol
• 别名: 2,4-diisopropyl-6-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.962128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0790405
• LogD (pH = 7.4): 4.719097
• Log P: 4.7615714
• 摩尔折射率: 109.2267 cm^3
• 极化性: 41.304146 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.14
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4