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

• ChemBase编号: 860469
• 分子式: C20H29F3N4O
• 平均质量: 398.4656696
• 单一同位素质量: 398.22934623
• SMILES: N1(C(=O)C(N)(C)C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H29F3N4O/c1-19(2,24)18(28)27-8-4-7-17(14-27)26-11-9-25(10-12-26)16-6-3-5-15(13-16)20(21,22)23/h3,5-6,13,17H,4,7-12,14,24H2,1-2H3
• InChIKey: GIVBMTMKDJFECV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9157568
• LogD (pH = 7.4): 1.1089957
• Log P: 2.5947614
• 摩尔折射率: 104.5788 cm^3
• 极化性: 39.22133 Å^3
• 极化表面积: 52.81 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.63
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4