3-(2-hydroxyethyl)-4-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}piperazin-2-one

• ChemBase编号: 846674
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2(Nc3ccc(cc3)C)CCCC2)C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O3/c1-14-4-6-15(7-5-14)21-19(9-2-3-10-19)18(25)22-12-11-20-17(24)16(22)8-13-23/h4-7,16,21,23H,2-3,8-13H2,1H3,(H,20,24)
• InChIKey: WLTLROMZABUJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-4-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}piperazin-2-one
• IUPAC传统名: 3-(2-hydroxyethyl)-4-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}piperazin-2-one
• 别名: 3-(2-hydroxyethyl)-4-({1-[(4-methylphenyl)amino]cyclopentyl}carbonyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.266845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9648321
• LogD (pH = 7.4): 0.9656821
• Log P: 0.965693
• 摩尔折射率: 97.1837 cm^3
• 极化性: 36.924473 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.03
• LOG S: -3.05
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5