1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 678648
• 分子式: C20H32FN3
• 平均质量: 333.4865832
• 单一同位素质量: 333.25802626
• SMILES: N1(CC(CN2CCCC2)(C)C)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C20H32FN3/c1-20(2,16-23-8-3-4-9-23)17-24-12-10-22(11-13-24)15-18-6-5-7-19(21)14-18/h5-7,14H,3-4,8-13,15-17H2,1-2H3
• InChIKey: ORVZFKVJOBXVIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[2,2-dimethyl-3-(1-pyrrolidinyl)propyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9269702
• LogD (pH = 7.4): 0.5356831
• Log P: 3.3605409
• 摩尔折射率: 100.052 cm^3
• 极化性: 38.888332 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.96
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6