1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 351551
• 分子式: C25H32FN3O
• 平均质量: 409.5394832
• 单一同位素质量: 409.25294088
• SMILES: N1(C(=O)CCc2ccc(cc2)C)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C25H32FN3O/c1-20-4-6-21(7-5-20)8-13-25(30)29-14-2-3-24(19-29)28-17-15-27(16-18-28)23-11-9-22(26)10-12-23/h4-7,9-12,24H,2-3,8,13-19H2,1H3
• InChIKey: PVJIDBIDJUTCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(4-methylphenyl)propan-1-one
• 别名: 1-(4-fluorophenyl)-4-{1-[3-(4-methylphenyl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.478678
• LogD (pH = 7.4): 4.1562977
• Log P: 4.5745444
• 摩尔折射率: 120.6187 cm^3
• 极化性: 45.852688 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: 3.88
• LOG S: -5.0
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5