N-benzyl-3-(1-{2-[(dimethylcarbamoyl)amino]acetyl}piperidin-4-yl)-N-methylpropanamide

• ChemBase编号: 828260
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(NCC(=O)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)N(C)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C21H32N4O3/c1-23(2)21(28)22-15-20(27)25-13-11-17(12-14-25)9-10-19(26)24(3)16-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3,(H,22,28)
• InChIKey: CGGDCGZXSZIVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-(1-{2-[(dimethylcarbamoyl)amino]acetyl}piperidin-4-yl)-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-(1-{2-[(dimethylcarbamoyl)amino]acetyl}piperidin-4-yl)-N-methylpropanamide
• 别名: N-benzyl-3-(1-{N-[(dimethylamino)carbonyl]glycyl}piperidin-4-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.954538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49675044
• LogD (pH = 7.4): 0.49675056
• Log P: 0.4967506
• 摩尔折射率: 109.3191 cm^3
• 极化性: 41.992535 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.07
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7