1-{4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 681617
• 分子式: C20H30F2N2O4
• 平均质量: 400.4600064
• 单一同位素质量: 400.21736389
• SMILES: C1(CCN(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CC1)(F)F
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C20H30F2N2O4/c1-26-19-12-16(13-23-6-4-20(21,22)5-7-23)2-3-18(19)28-15-17(25)14-24-8-10-27-11-9-24/h2-3,12,17,25H,4-11,13-15H2,1H3
• InChIKey: XXNMFAIKPCEBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-{4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1663351
• LogD (pH = 7.4): 1.4569681
• Log P: 1.8388332
• 摩尔折射率: 102.1858 cm^3
• 极化性: 39.845108 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.63
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8