1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 399704
• 分子式: C19H25ClF3N3O
• 平均质量: 403.8695096
• 单一同位素质量: 403.16382478
• SMILES: N1(C(=O)CCC(F)(F)F)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C19H25ClF3N3O/c20-15-3-1-4-16(13-15)24-9-11-25(12-10-24)17-5-2-8-26(14-17)18(27)6-7-19(21,22)23/h1,3-4,13,17H,2,5-12,14H2
• InChIKey: AXYPMKCSKIPNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• 别名: 1-(3-chlorophenyl)-4-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4559058
• LogD (pH = 7.4): 3.1428053
• Log P: 3.5788233
• 摩尔折射率: 100.8542 cm^3
• 极化性: 37.824276 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.21
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4