1-[4-({1-[(4-fluorophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 787622
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: N1(C(=O)CC)CCN(CC2=CCCN(C2)Cc2ccc(F)cc2)CC1
• Canonical SMILES: CCC(=O)N1CCN(CC1)CC1=CCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O/c1-2-20(25)24-12-10-22(11-13-24)15-18-4-3-9-23(16-18)14-17-5-7-19(21)8-6-17/h4-8H,2-3,9-16H2,1H3
• InChIKey: APUIFVHYGDKMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({1-[(4-fluorophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-[4-({1-[(4-fluorophenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)piperazin-1-yl]propan-1-one
• 别名: 1-{[1-(4-fluorobenzyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-4-propionylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8107531
• LogD (pH = 7.4): 1.2362428
• Log P: 2.1475828
• 摩尔折射率: 100.6534 cm^3
• 极化性: 38.31846 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.84
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5