1-[5-({[2-(4-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 476132
• 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)CNCCc1ccc(F)cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCc1ccc(cc1)F
• InChI: InChI=1S/C24H33FN2O3/c1-29-23-10-7-20(16-26-12-11-19-5-8-21(25)9-6-19)15-24(23)30-18-22(28)17-27-13-3-2-4-14-27/h5-10,15,22,26,28H,2-4,11-14,16-18H2,1H3
• InChIKey: ORIGGMJNTIVKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[2-(4-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[2-(4-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[5-({[2-(4-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6042967
• LogD (pH = 7.4): 0.12182858
• Log P: 3.610764
• 摩尔折射率: 117.94 cm^3
• 极化性: 45.887203 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 3.88
• LOG S: -3.74
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10