N-(2-methylphenyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 362844
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)Nc1c(C)cccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C23H28N2O3/c1-16(2)28-20-11-6-9-18(14-20)22(26)19-10-7-13-25(15-19)23(27)24-21-12-5-4-8-17(21)3/h4-6,8-9,11-12,14,16,19H,7,10,13,15H2,1-3H3,(H,24,27)
• InChIKey: QLZJVVROGIOVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-N-(2-methylphenyl)piperidine-1-carboxamide
• 别名: 3-(3-isopropoxybenzoyl)-N-(2-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.603692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.437153
• LogD (pH = 7.4): 4.437153
• Log P: 4.437153
• 摩尔折射率: 112.1079 cm^3
• 极化性: 42.433147 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.1
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4