1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 716454
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: N1(C(=O)CCN2CC(CCC2)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H28FN3O/c1-16-5-4-9-21(15-16)10-8-19(24)23-13-11-22(12-14-23)18-7-3-2-6-17(18)20/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: CUJBWEPOFJDTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 1-(2-fluorophenyl)-4-[3-(3-methyl-1-piperidinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7679845
• LogD (pH = 7.4): 0.43124342
• Log P: 2.6418557
• 摩尔折射率: 95.7663 cm^3
• 极化性: 36.34091 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: 2.85
• LOG S: -2.7
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4