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

• ChemBase编号: 716894
• 分子式: C24H33FN2O4
• 平均质量: 432.5282232
• 单一同位素质量: 432.24243577
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2c(F)cccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCCc2ccccc2F)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H33FN2O4/c1-30-24-14-18(15-26-11-8-19-4-2-3-5-22(19)25)6-7-23(24)31-17-21(29)16-27-12-9-20(28)10-13-27/h2-7,14,20-21,26,28-29H,8-13,15-17H2,1H3
• InChIKey: FMUNNCWHYJAAEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045738
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.70461
• LogD (pH = 7.4): -0.77009
• Log P: 2.0784576
• 摩尔折射率: 119.5223 cm^3
• 极化性: 46.51856 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: 1.8
• LOG S: -3.0
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10