1-{4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 647611
• 分子式: C20H33FN2O3
• 平均质量: 368.4860232
• 单一同位素质量: 368.24752115
• SMILES: N1(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CCC(CC1)F
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCC(CC1)F
• InChI: InChI=1S/C20H33FN2O3/c1-15(2)22(3)13-18(24)14-26-19-6-5-16(11-20(19)25-4)12-23-9-7-17(21)8-10-23/h5-6,11,15,17-18,24H,7-10,12-14H2,1-4H3
• InChIKey: XTXHSKMQWGWOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-{4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-{4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7725837
• LogD (pH = 7.4): -0.5610651
• Log P: 1.970144
• 摩尔折射率: 102.7083 cm^3
• 极化性: 40.09039 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.56
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9