2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase编号: 629239
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(C(C(=O)NCCCc2ccncc2)N(C)C)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCCc1ccncc1)N(C)C
• InChI: InChI=1S/C18H22FN3O/c1-22(2)17(15-6-3-7-16(19)13-15)18(23)21-10-4-5-14-8-11-20-12-9-14/h3,6-9,11-13,17H,4-5,10H2,1-2H3,(H,21,23)
• InChIKey: BOTVANYHOMWNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(pyridin-4-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.604933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86867
• LogD (pH = 7.4): 2.2817147
• Log P: 2.4040482
• 摩尔折射率: 89.1776 cm^3
• 极化性: 34.292645 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.18
• LOG S: -2.06
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7