1-(2-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}ethyl)-4-methylpiperazine

• ChemBase编号: 600845
• 分子式: C19H29F2N3O
• 平均质量: 353.4498664
• 单一同位素质量: 353.227869
• SMILES: C1(CCN(Cc2c(OCCN3CCN(CC3)C)cccc2)CC1)(F)F
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1CCC(CC1)(F)F
• InChI: InChI=1S/C19H29F2N3O/c1-22-10-12-23(13-11-22)14-15-25-18-5-3-2-4-17(18)16-24-8-6-19(20,21)7-9-24/h2-5H,6-16H2,1H3
• InChIKey: QYMLKZNFTHXHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(2-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}ethyl)-4-methylpiperazine
• 别名: 1-(2-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0338018
• LogD (pH = 7.4): 1.410405
• Log P: 2.6924593
• 摩尔折射率: 96.7357 cm^3
• 极化性: 37.44861 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.25
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6