1-(diethylamino)-3-(5-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 412346
• 分子式: C26H35FN2O3
• 平均质量: 442.5661032
• 单一同位素质量: 442.26317121
• SMILES: C1(=CCN(Cc2cc(OCC(CN(CC)CC)O)c(cc2)OC)CC1)c1ccc(cc1)F
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCC(=CC1)c1ccc(cc1)F)O)CC
• InChI: InChI=1S/C26H35FN2O3/c1-4-28(5-2)18-24(30)19-32-26-16-20(6-11-25(26)31-3)17-29-14-12-22(13-15-29)21-7-9-23(27)10-8-21/h6-12,16,24,30H,4-5,13-15,17-19H2,1-3H3
• InChIKey: BLWBVALYHBVRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(5-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(5-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-2-methoxyphenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-(5-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6271403
• LogD (pH = 7.4): 1.5705864
• Log P: 4.004178
• 摩尔折射率: 128.7039 cm^3
• 极化性: 49.47781 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 4.61
• LOG S: -4.1
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7