3-(3,4-difluorophenyl)-1-{3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}propan-1-one

• ChemBase编号: 617735
• 分子式: C20H26F2N2O4
• 平均质量: 396.4282464
• 单一同位素质量: 396.18606376
• SMILES: N1(C(CC(=O)N2CCC(CC2)O)COCC1)C(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1COCCN1C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N2O4/c21-17-3-1-14(11-18(17)22)2-4-19(26)24-9-10-28-13-15(24)12-20(27)23-7-5-16(25)6-8-23/h1,3,11,15-16,25H,2,4-10,12-13H2
• InChIKey: APZRPRMMWSMBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-1-{3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3-(3,4-difluorophenyl)-1-{3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}propan-1-one
• 别名: 1-({4-[3-(3,4-difluorophenyl)propanoyl]-3-morpholinyl}acetyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49610767
• LogD (pH = 7.4): 0.49610794
• Log P: 0.49610794
• 摩尔折射率: 98.8836 cm^3
• 极化性: 37.864037 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.03
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5