N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide hydrochloride

• ChemBase编号: 37820
• 分子式: C14H19ClF2N2O
• 平均质量: 304.7632664
• 单一同位素质量: 304.11539736
• SMILES: C1CNCCC1(C)C(=O)NCc1c(cc(cc1)F)F.Cl
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)C1(C)CCNCC1.Cl
• InChI: InChI=1S/C14H18F2N2O.ClH/c1-14(4-6-17-7-5-14)13(19)18-9-10-2-3-11(15)8-12(10)16;/h2-3,8,17H,4-7,9H2,1H3,(H,18,19);1H
• InChIKey: SLFMWAJKCWEUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide hydrochloride
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide hydrochloride
• 别名: N-(2,4-Difluorobenzyl)-4-methylpiperidine-4-carboxamide hydrochloride

登记号

• MDL号: MFCD12028329
• PubChem SID: 161001127
• PubChem CID: 46737022

理论计算性质

• Acid pKa: 14.013316
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3620608
• LogD (pH = 7.4): -0.7574623
• Log P: 1.8628569
• 摩尔折射率: 69.3406 cm^3
• 极化性: 26.43567 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false