1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 624325
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CN2CCOCC2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C19H27FN2O2/c20-18-7-5-16(6-8-18)3-4-17-2-1-9-22(14-17)19(23)15-21-10-12-24-13-11-21/h5-8,17H,1-4,9-15H2
• InChIKey: MDJJQVHFEGLPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(morpholin-4-yl)ethanone
• 别名: 4-(2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0830307
• LogD (pH = 7.4): 2.4632192
• Log P: 2.471044
• 摩尔折射率: 92.8898 cm^3
• 极化性: 35.82272 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5