4-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 655291
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CN(C(=O)CCN2CCN(CCC2)C)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H32N4O2/c1-18-4-6-19(7-5-18)16-24-14-15-25(17-21(24)27)20(26)8-11-23-10-3-9-22(2)12-13-23/h4-7H,3,8-17H2,1-2H3
• InChIKey: DYAUBMFWWHHTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416935
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0643582
• LogD (pH = 7.4): -1.5390948
• Log P: 0.6374167
• 摩尔折射率: 108.6882 cm^3
• 极化性: 41.883995 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.91
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5