2-methyl-6-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 786751
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cccc(c1O)C)C
• InChI: InChI=1S/C23H27NO4/c1-15(2)28-19-10-5-8-17(13-19)22(26)18-9-6-12-24(14-18)23(27)20-11-4-7-16(3)21(20)25/h4-5,7-8,10-11,13,15,18,25H,6,9,12,14H2,1-3H3
• InChIKey: HTNHRJQSZIYNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]-6-methylphenol
• 别名: [1-(2-hydroxy-3-methylbenzoyl)piperidin-3-yl](3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 8.551316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.72968
• LogD (pH = 7.4): 4.700651
• Log P: 4.730063
• 摩尔折射率: 109.6275 cm^3
• 极化性: 41.698273 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.71
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5