N-[(2-chloro-4-fluorophenyl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 565777
• 分子式: C15H21ClFN3O
• 平均质量: 313.7981432
• 单一同位素质量: 313.13571821
• SMILES: c1(c(CNC(=O)CN(C2CCNCC2)C)ccc(c1)F)Cl
• Canonical SMILES: O=C(CN(C1CCNCC1)C)NCc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H21ClFN3O/c1-20(13-4-6-18-7-5-13)10-15(21)19-9-11-2-3-12(17)8-14(11)16/h2-3,8,13,18H,4-7,9-10H2,1H3,(H,19,21)
• InChIKey: QARGXBQFVONRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-4-fluorophenyl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[(2-chloro-4-fluorophenyl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-(2-chloro-4-fluorobenzyl)-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 14.011979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1204746
• LogD (pH = 7.4): -1.5521142
• Log P: 1.1998641
• 摩尔折射率: 82.5818 cm^3
• 极化性: 31.990791 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 1.47
• LOG S: -2.74
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5