1-{3-[2-({[2-(2-fluorophenyl)ethyl]amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 745442
• 分子式: C24H33FN2O4
• 平均质量: 432.5282232
• 单一同位素质量: 432.24243577
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCCc1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1)CNCCc1ccccc1F)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H33FN2O4/c1-30-22-6-7-24(31-17-21(29)16-27-12-9-20(28)10-13-27)19(14-22)15-26-11-8-18-4-2-3-5-23(18)25/h2-7,14,20-21,26,28-29H,8-13,15-17H2,1H3
• InChIKey: YZSDLWUKUHRYKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045883
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.629906
• LogD (pH = 7.4): -0.3607653
• Log P: 2.0784576
• 摩尔折射率: 119.5223 cm^3
• 极化性: 46.51637 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.15
• LOG S: -2.84
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10