3-[2-(4-fluorophenyl)morpholin-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 770366
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCN2CC(c3ccc(cc3)F)OCC2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCN1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c1-15-6-10-22(11-7-15)19(23)8-9-21-12-13-24-18(14-21)16-2-4-17(20)5-3-16/h2-5,15,18H,6-14H2,1H3
• InChIKey: MJEPIUXJNRHIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)morpholin-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[2-(4-fluorophenyl)morpholin-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: 2-(4-fluorophenyl)-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9561028
• LogD (pH = 7.4): 2.2665272
• Log P: 2.391402
• 摩尔折射率: 92.652 cm^3
• 极化性: 35.892597 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4