2-methyl-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 581711
• 分子式: C20H28F3N3O
• 平均质量: 383.4510296
• 单一同位素质量: 383.21844719
• SMILES: N1(C(=O)C(C)C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C20H28F3N3O/c1-15(2)19(27)26-8-4-7-18(14-26)25-11-9-24(10-12-25)17-6-3-5-16(13-17)20(21,22)23/h3,5-6,13,15,18H,4,7-12,14H2,1-2H3
• InChIKey: WZHYUNOZEVULAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propan-1-one
• 别名: 1-(1-isobutyryl-3-piperidinyl)-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6995414
• LogD (pH = 7.4): 3.364632
• Log P: 3.7608833
• 摩尔折射率: 101.2133 cm^3
• 极化性: 37.69225 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.88
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2