3-(4-chloro-2-methylbenzoyl)-1-(3,4,5-trimethoxybenzoyl)piperidine

• ChemBase编号: 472480
• 分子式: C23H26ClNO5
• 平均质量: 431.90924
• 单一同位素质量: 431.14995062
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C23H26ClNO5/c1-14-10-17(24)7-8-18(14)21(26)15-6-5-9-25(13-15)23(27)16-11-19(28-2)22(30-4)20(12-16)29-3/h7-8,10-12,15H,5-6,9,13H2,1-4H3
• InChIKey: DNUZIEYWOLEYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-(3,4,5-trimethoxybenzoyl)piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-(3,4,5-trimethoxybenzoyl)piperidine
• 别名: (4-chloro-2-methylphenyl)[1-(3,4,5-trimethoxybenzoyl)-3-piperidinyl]methanone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.75
• 极化表面积: 65.07 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.452343
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8989475
• LogD (pH = 7.4): 3.8989477
• Log P: 3.8989477
• 摩尔折射率: 116.2104 cm^3
• 极化性: 44.35424 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6