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

• ChemBase编号: 519082
• 分子式: C20H31FN2O3
• 平均质量: 366.4701432
• 单一同位素质量: 366.23187108
• SMILES: N1(Cc2cc(OCC(CN3CCC(CC3)O)O)ccc2)CCC(CC1)F
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CN1CCC(CC1)F
• InChI: InChI=1S/C20H31FN2O3/c21-17-4-8-22(9-5-17)13-16-2-1-3-20(12-16)26-15-19(25)14-23-10-6-18(24)7-11-23/h1-3,12,17-19,24-25H,4-11,13-15H2
• InChIKey: JKCJQCOOJQEPHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7931848
• LogD (pH = 7.4): -1.2524115
• Log P: 0.67249185
• 摩尔折射率: 100.802 cm^3
• 极化性: 39.310753 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.78
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7