2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 447826
• 分子式: C19H30FN3O2
• 平均质量: 351.4588032
• 单一同位素质量: 351.23220544
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: COCCN(C(=O)C(c1cccc(c1)F)N(C)C)C1CCN(CC1)C
• InChI: InChI=1S/C19H30FN3O2/c1-21(2)18(15-6-5-7-16(20)14-15)19(24)23(12-13-25-4)17-8-10-22(3)11-9-17/h5-7,14,17-18H,8-13H2,1-4H3
• InChIKey: ZLWNCXYFSJFAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.942126
• LogD (pH = 7.4): 0.14655252
• Log P: 1.3675243
• 摩尔折射率: 98.7572 cm^3
• 极化性: 38.145397 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.68
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7