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

• ChemBase编号: 599441
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: N1(C(=O)CCC2(CC2)C)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCC1(C)CC1
• InChI: InChI=1S/C22H32FN3O/c1-22(10-11-22)9-8-21(27)26-12-2-3-20(17-26)25-15-13-24(14-16-25)19-6-4-18(23)5-7-19/h4-7,20H,2-3,8-17H2,1H3
• InChIKey: ZSQRVWASEJFTEP-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-(1-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one
• 别名: 1-(4-fluorophenyl)-4-{1-[3-(1-methylcyclopropyl)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): 1.3993614
• LogD (pH = 7.4): 3.0769813
• Log P: 3.495228
• 摩尔折射率: 107.305 cm^3
• 极化性: 41.13326 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: 3.3
• LOG S: -3.93
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5