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

• ChemBase编号: 493458
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)N1CCOCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C19H28FN3O2/c1-21(2)18(15-4-3-5-16(20)14-15)19(24)23-8-6-17(7-9-23)22-10-12-25-13-11-22/h3-5,14,17-18H,6-13H2,1-2H3
• InChIKey: WVVSSMONCZYUNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.183772
• LogD (pH = 7.4): 0.75166744
• Log P: 1.1959993
• 摩尔折射率: 96.7882 cm^3
• 极化性: 37.422066 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.25
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4