N-[2-(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 737818
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-16(24)21-14-13-19-6-4-5-15-23(19)20(25)12-9-17-7-10-18(11-8-17)22(2)3/h7-8,10-11,19H,4-6,9,12-15H2,1-3H3,(H,21,24)
• InChIKey: DLTAXHCNDQLEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{3-[4-(dimethylamino)phenyl]propanoyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.045013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6941215
• LogD (pH = 7.4): 1.794529
• Log P: 1.7959719
• 摩尔折射率: 102.082 cm^3
• 极化性: 38.935364 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7