2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide

• ChemBase编号: 738602
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCNC(=O)C(c2c(C)cccc2)N(C)C)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-15-10-13-23(14-11-15)18(24)9-12-21-20(25)19(22(3)4)17-8-6-5-7-16(17)2/h5-8,15,19H,9-14H2,1-4H3,(H,21,25)
• InChIKey: COGALQMYQGLIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.69964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12823549
• LogD (pH = 7.4): 1.7242419
• Log P: 2.0275278
• 摩尔折射率: 101.2809 cm^3
• 极化性: 39.243374 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6