1-[5-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 509797
• 分子式: C24H33FN2O3
• 平均质量: 416.5288232
• 单一同位素质量: 416.24752115
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCc1c(ccc(c1)F)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCc1cc(F)ccc1C
• InChI: InChI=1S/C24H33FN2O3/c1-18-6-8-21(25)13-20(18)15-26-14-19-7-9-23(29-2)24(12-19)30-17-22(28)16-27-10-4-3-5-11-27/h6-9,12-13,22,26,28H,3-5,10-11,14-17H2,1-2H3
• InChIKey: LFGJNSLLCFYNRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(5-{[(5-fluoro-2-methylbenzyl)amino]methyl}-2-methoxyphenoxy)-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1063533
• LogD (pH = 7.4): 1.2064782
• Log P: 3.8355243
• 摩尔折射率: 118.2262 cm^3
• 极化性: 45.88442 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.73
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9