4-methyl-N-[1-(3-methylphenyl)piperidin-4-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 556537
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC2CCN(c3cc(ccc3)C)CC2)ccc1C
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C23H28N4O2/c1-16-4-3-5-20(14-16)26-11-8-19(9-12-26)25-22(28)18-7-6-17(2)21(15-18)27-13-10-24-23(27)29/h3-7,14-15,19H,8-13H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: UAAWKKSZEARIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(3-methylphenyl)piperidin-4-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[1-(3-methylphenyl)piperidin-4-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-[1-(3-methylphenyl)-4-piperidinyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.90172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.527106
• LogD (pH = 7.4): 2.807653
• Log P: 2.8127134
• 摩尔折射率: 115.6484 cm^3
• 极化性: 43.028862 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.92
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4