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

• ChemBase编号: 831308
• 分子式: C21H33FN2O4
• 平均质量: 396.4961232
• 单一同位素质量: 396.24243577
• SMILES: c1(CN2CCC(CC2)F)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)F)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H33FN2O4/c1-27-20-2-3-21(16(12-20)13-23-8-4-17(22)5-9-23)28-15-19(26)14-24-10-6-18(25)7-11-24/h2-3,12,17-19,25-26H,4-11,13-15H2,1H3
• InChIKey: LZSMWMLMCVABNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.331552
• LogD (pH = 7.4): -0.863561
• Log P: 0.5148206
• 摩尔折射率: 107.2652 cm^3
• 极化性: 41.84439 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 1.03
• LOG S: -1.96
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8