N-[(1-methylpiperidin-4-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 389058
• 分子式: C21H29F3N4O2
• 平均质量: 426.4757696
• 单一同位素质量: 426.22426085
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1CCC(CC1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H29F3N4O2/c1-27-9-6-15(7-10-27)13-26-19(29)12-18-20(30)25-8-11-28(18)14-16-4-2-3-5-17(16)21(22,23)24/h2-5,15,18H,6-14H2,1H3,(H,25,30)(H,26,29)
• InChIKey: USLRYXVRBXINHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.7601795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2378538
• LogD (pH = 7.4): -0.37445864
• Log P: 1.3467755
• 摩尔折射率: 108.9262 cm^3
• 极化性: 41.175507 Å^3
• 极化表面积: 64.68 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: 2.46
• LOG S: -1.11
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6