3-(1-{2-[4-(dimethylamino)phenyl]acetyl}piperidin-3-yl)-N,N-dimethylpropanamide

• ChemBase编号: 825250
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)18-10-7-16(8-11-18)14-20(25)23-13-5-6-17(15-23)9-12-19(24)22(3)4/h7-8,10-11,17H,5-6,9,12-15H2,1-4H3
• InChIKey: YCJPKDCMJXSOQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6897811
• LogD (pH = 7.4): 1.7827672
• Log P: 1.7840915
• 摩尔折射率: 102.5064 cm^3
• 极化性: 38.93416 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6