2-(carbamoylamino)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 315768
• 分子式: C19H27F3N4O2
• 平均质量: 400.4384896
• 单一同位素质量: 400.20861078
• SMILES: C(c1cc(CCN2CC(CN(C(=O)CNC(=O)N)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)NCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H27F3N4O2/c1-25(17(27)11-24-18(23)28)12-15-5-3-8-26(13-15)9-7-14-4-2-6-16(10-14)19(20,21)22/h2,4,6,10,15H,3,5,7-9,11-13H2,1H3,(H3,23,24,28)
• InChIKey: AZUPSFOTPRAABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-methyl-N~1~-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.15666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8187675
• LogD (pH = 7.4): -0.2408617
• Log P: 1.3981814
• 摩尔折射率: 101.2511 cm^3
• 极化性: 37.80297 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.23
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8