2-(dimethylamino)-2-(4-fluorophenyl)-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}acetamide

• ChemBase编号: 676954
• 分子式: C19H30FN3O2
• 平均质量: 351.4588032
• 单一同位素质量: 351.23220544
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCCOC1CCN(CC1)C)C
• InChI: InChI=1S/C19H30FN3O2/c1-22(2)18(15-5-7-16(20)8-6-15)19(24)21-11-4-14-25-17-9-12-23(3)13-10-17/h5-8,17-18H,4,9-14H2,1-3H3,(H,21,24)
• InChIKey: FQRIMVDOGSRGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{3-[(1-methyl-4-piperidinyl)oxy]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.967867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.518184
• LogD (pH = 7.4): -0.5490568
• Log P: 1.203808
• 摩尔折射率: 98.7259 cm^3
• 极化性: 38.145416 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.45
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8