2-(dimethylamino)-1-[4-(ethoxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 826621
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(N1CCC(CC1)COCC)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CCOCC1CCN(CC1)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C18H27FN2O2/c1-4-23-13-14-8-10-21(11-9-14)18(22)17(20(2)3)15-6-5-7-16(19)12-15/h5-7,12,14,17H,4,8-11,13H2,1-3H3
• InChIKey: QDTFNHYDFJKPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(ethoxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(ethoxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
• 别名: 2-[4-(ethoxymethyl)-1-piperidinyl]-1-(3-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70147085
• LogD (pH = 7.4): 2.0334926
• Log P: 2.1662884
• 摩尔折射率: 90.3047 cm^3
• 极化性: 34.778374 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6