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

• ChemBase编号: 497259
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(C(C(=O)NCCCOC2CCN(CC2)C)N(C)C)cc(ccc1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C20H33N3O2/c1-16-7-5-8-17(15-16)19(22(2)3)20(24)21-11-6-14-25-18-9-12-23(4)13-10-18/h5,7-8,15,18-19H,6,9-14H2,1-4H3,(H,21,24)
• InChIKey: CPZGPYNMJZTEPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.79252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4807584
• LogD (pH = 7.4): -0.3102177
• Log P: 1.5745274
• 摩尔折射率: 103.5507 cm^3
• 极化性: 40.258785 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