1-[3-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 636450
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(Cc2cc(ccc2)C)CCN(Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H26N2O/c1-17-5-3-6-19(13-17)15-22-9-11-23(12-10-22)16-20-7-4-8-21(14-20)18(2)24/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: RKWRTJRPPZMEGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)phenyl]ethanone
• 别名: 1-(3-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5234388
• LogD (pH = 7.4): 3.1780567
• Log P: 3.5573041
• 摩尔折射率: 100.7074 cm^3
• 极化性: 38.84305 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.36
• LOG S: -2.56
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5