1-(4-ethylpiperazin-1-yl)-3-{3-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase编号: 653560
• 分子式: C21H34FN3O2
• 平均质量: 379.5119632
• 单一同位素质量: 379.26350556
• SMILES: N1(Cc2cc(OCC(CN3CCN(CC3)CC)O)ccc2)CCC(CC1)F
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCC(CC1)F)O
• InChI: InChI=1S/C21H34FN3O2/c1-2-23-10-12-25(13-11-23)16-20(26)17-27-21-5-3-4-18(14-21)15-24-8-6-19(22)7-9-24/h3-5,14,19-20,26H,2,6-13,15-17H2,1H3
• InChIKey: DZANOCVLAGCARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{3-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{3-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-(4-ethylpiperazin-1-yl)-3-{3-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9504442
• LogD (pH = 7.4): -0.41189024
• Log P: 1.5583597
• 摩尔折射率: 107.8764 cm^3
• 极化性: 42.045334 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.25
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8