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

• ChemBase编号: 618415
• 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(c2ccc(cc2)C)N(C)C)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNC(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-15-5-7-17(8-6-15)19(22(3)4)20(25)21-12-9-18(24)23-13-10-16(2)11-14-23/h5-8,16,19H,9-14H2,1-4H3,(H,21,25)
• InChIKey: OFWCBORKVLRQCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6971245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15175581
• LogD (pH = 7.4): 1.7363377
• Log P: 2.0275278
• 摩尔折射率: 101.2809 cm^3
• 极化性: 39.24303 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