2-[methyl(piperidin-4-yl)amino]-N-{[4-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 341832
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: C(Oc1ccc(CNC(=O)CN(C2CCNCC2)C)cc1)(F)(F)F
• Canonical SMILES: CN(C1CCNCC1)CC(=O)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O2/c1-22(13-6-8-20-9-7-13)11-15(23)21-10-12-2-4-14(5-3-12)24-16(17,18)19/h2-5,13,20H,6-11H2,1H3,(H,21,23)
• InChIKey: BOTMBTAPZSWNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-N-{[4-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-N-{[4-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: N~2~-methyl-N~2~-piperidin-4-yl-N~1~-[4-(trifluoromethoxy)benzyl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.746603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4361095
• LogD (pH = 7.4): -0.8677422
• Log P: 1.8842291
• 摩尔折射率: 80.6309 cm^3
• 极化性: 32.21659 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7