3-benzyl-4-[(6-methylquinolin-5-yl)methyl]piperazin-2-one

• ChemBase编号: 610865
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(Cc2c3c(nccc3)ccc2C)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C22H23N3O/c1-16-9-10-20-18(8-5-11-23-20)19(16)15-25-13-12-24-22(26)21(25)14-17-6-3-2-4-7-17/h2-11,21H,12-15H2,1H3,(H,24,26)
• InChIKey: VUEDJGKKFNQFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-[(6-methylquinolin-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-benzyl-4-[(6-methylquinolin-5-yl)methyl]piperazin-2-one
• 别名: 3-benzyl-4-[(6-methylquinolin-5-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.368809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4233618
• LogD (pH = 7.4): 3.1068914
• Log P: 3.534001
• 摩尔折射率: 103.5106 cm^3
• 极化性: 41.420925 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.99
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4