2-ethyl-4-[(3-fluoropyridin-2-yl)methyl]-1-(propan-2-yl)piperazine

• ChemBase编号: 828478
• 分子式: C15H24FN3
• 平均质量: 265.3695632
• 单一同位素质量: 265.195426
• SMILES: N1(C(CN(Cc2ncccc2F)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1ncccc1F
• InChI: InChI=1S/C15H24FN3/c1-4-13-10-18(8-9-19(13)12(2)3)11-15-14(16)6-5-7-17-15/h5-7,12-13H,4,8-11H2,1-3H3
• InChIKey: CZBOIZFTJDMIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[(3-fluoropyridin-2-yl)methyl]-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-4-[(3-fluoropyridin-2-yl)methyl]-1-isopropylpiperazine
• 别名: 2-ethyl-4-[(3-fluoro-2-pyridinyl)methyl]-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6469073
• LogD (pH = 7.4): 1.0041665
• Log P: 2.480744
• 摩尔折射率: 76.2983 cm^3
• 极化性: 29.815012 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4