3-(4-chloro-2-methylbenzoyl)-1-(4-methoxybenzoyl)piperidine

• ChemBase编号: 445604
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: N1(C(=O)c2ccc(cc2)OC)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C21H22ClNO3/c1-14-12-17(22)7-10-19(14)20(24)16-4-3-11-23(13-16)21(25)15-5-8-18(26-2)9-6-15/h5-10,12,16H,3-4,11,13H2,1-2H3
• InChIKey: GJAACUGLYLPIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-(4-methoxybenzoyl)piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-(4-methoxybenzoyl)piperidine
• 别名: (4-chloro-2-methylphenyl)[1-(4-methoxybenzoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.452343
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.21429
• LogD (pH = 7.4): 4.21429
• Log P: 4.21429
• 摩尔折射率: 103.284 cm^3
• 极化性: 39.282394 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 4.46
• LOG S: -4.63
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3