N,N-dimethyl-4-oxo-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)butanamide

• ChemBase编号: 381748
• 分子式: C22H31F3N4O2
• 平均质量: 440.5023496
• 单一同位素质量: 440.23991091
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H31F3N4O2/c1-26(2)20(30)8-9-21(31)29-10-4-7-19(16-29)28-13-11-27(12-14-28)18-6-3-5-17(15-18)22(23,24)25/h3,5-6,15,19H,4,7-14,16H2,1-2H3
• InChIKey: PFKWBPSAJMWXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-oxo-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)butanamide
• IUPAC传统名: N,N-dimethyl-4-oxo-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)butanamide
• 别名: N,N-dimethyl-4-oxo-4-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14075883
• LogD (pH = 7.4): 1.5462991
• Log P: 1.9826334
• 摩尔折射率: 114.5208 cm^3
• 极化性: 42.639534 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.08
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5