N-{2-[cyclopentyl(methyl)amino]ethyl}-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

• ChemBase编号: 532334
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C(=O)C(c1ccc(cc1)F)N(C)C)CCN(C1CCCC1)C
• InChI: InChI=1S/C19H30FN3O/c1-21(2)18(15-9-11-16(20)12-10-15)19(24)23(4)14-13-22(3)17-7-5-6-8-17/h9-12,17-18H,5-8,13-14H2,1-4H3
• InChIKey: KIQFORJZDVCDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1572013
• LogD (pH = 7.4): 0.62245625
• Log P: 2.76104
• 摩尔折射率: 96.6949 cm^3
• 极化性: 37.44505 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7