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

• ChemBase编号: 315234
• 分子式: C20H32F2N2O3
• 平均质量: 386.4764864
• 单一同位素质量: 386.23809933
• SMILES: C1(CCN(Cc2cc(c(OCC(CN(CC)CC)O)cc2)OC)CC1)(F)F
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCC(CC1)(F)F)O)CC
• InChI: InChI=1S/C20H32F2N2O3/c1-4-23(5-2)14-17(25)15-27-18-7-6-16(12-19(18)26-3)13-24-10-8-20(21,22)9-11-24/h6-7,12,17,25H,4-5,8-11,13-15H2,1-3H3
• InChIKey: XQLJIEXPOAKTDX-UHFFFAOYSA-N

名称和登记号

名称

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

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): -2.4835372
• LogD (pH = 7.4): 0.59068835
• Log P: 2.7709496
• 摩尔折射率: 102.6085 cm^3
• 极化性: 39.827343 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 1.69
• LOG S: -2.45
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10