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

• ChemBase编号: 671482
• 分子式: C20H29F3N4O
• 平均质量: 398.4656696
• 单一同位素质量: 398.22934623
• SMILES: N1(C(=O)CCCN)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: NCCCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H29F3N4O/c21-20(22,23)16-4-1-5-17(14-16)25-10-12-26(13-11-25)18-6-3-9-27(15-18)19(28)7-2-8-24/h1,4-5,14,18H,2-3,6-13,15,24H2
• InChIKey: ZBXOVIBEVGOTQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0227432
• LogD (pH = 7.4): -0.77557236
• Log P: 2.1189053
• 摩尔折射率: 104.826 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.37
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 6