N-butyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 850148
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: C(=O)(N(Cc1ccncc1)CCCC)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CCCCN(C(=O)C(c1ccc(cc1)F)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H26FN3O/c1-4-5-14-24(15-16-10-12-22-13-11-16)20(25)19(23(2)3)17-6-8-18(21)9-7-17/h6-13,19H,4-5,14-15H2,1-3H3
• InChIKey: CQTRNLYHBDUPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-butyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-butyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.541975
• LogD (pH = 7.4): 3.0533645
• Log P: 3.2183933
• 摩尔折射率: 98.5919 cm^3
• 极化性: 37.972515 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8