4-(2,4-dimethylbenzoyl)piperidine hydrochloride

• ChemBase编号: 256286
• 分子式: C14H20ClNO
• 平均质量: 253.7677
• 单一同位素质量: 253.12334195
• SMILES: c1(C(=O)C2CCNCC2)c(cc(cc1)C)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C14H19NO.ClH/c1-10-3-4-13(11(2)9-10)14(16)12-5-7-15-8-6-12;/h3-4,9,12,15H,5-8H2,1-2H3;1H
• InChIKey: GESHBXUPAIRJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethylbenzoyl)piperidine hydrochloride
• IUPAC传统名: 4-(2,4-dimethylbenzoyl)piperidine hydrochloride
• 别名: (2,4-dimethylphenyl)(piperidin-4-yl)methanone hydrochloride

登记号

• MDL号: MFCD10686838
• PubChem SID: 164312196
• PubChem CID: 43810626

理论计算性质

• Acid pKa: 16.842424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.56074375
• LogD (pH = 7.4): 0.09403648
• Log P: 2.661314
• 摩尔折射率: 66.9748 cm^3
• 极化性: 25.773296 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 221 - 223°C
• 疏水性(logP): 2.191

产品相关信息

• 纯度: 95%