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

• ChemBase编号: 678914
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNC(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C20H33N3O2/c1-16-6-8-17(9-7-16)19(22(2)3)20(24)21-12-5-15-25-18-10-13-23(4)14-11-18/h6-9,18-19H,5,10-15H2,1-4H3,(H,21,24)
• InChIKey: SRJFXKXCEQUUML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.792174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4999
• LogD (pH = 7.4): -0.31980386
• Log P: 1.5745274
• 摩尔折射率: 103.5507 cm^3
• 极化性: 40.25874 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: 2.39
• LOG S: -3.77
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8