3-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 370014
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C1(CC(=O)N2CCN(Cc3cc(ccc3)C)CC2)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)Cc1cccc(c1)C)C(C)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)25-8-7-22-21(27)19(25)14-20(26)24-11-9-23(10-12-24)15-18-6-4-5-17(3)13-18/h4-6,13,16,19H,7-12,14-15H2,1-3H3,(H,22,27)
• InChIKey: UBZXVQXJEIOSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 4-isopropyl-3-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)piperazin-2-one
• 别名: 4-isopropyl-3-{2-[4-(3-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.353281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8097899
• LogD (pH = 7.4): 1.0027611
• Log P: 1.3391201
• 摩尔折射率: 107.8388 cm^3
• 极化性: 41.884098 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 3.33
• LOG S: -0.34
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4