4-[(2-aminopyridin-3-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 561358
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)CN(Cc2c(nccc2)N)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1cccnc1N
• InChI: InChI=1S/C18H22N4O/c1-14-4-6-15(7-5-14)11-22-10-9-21(13-17(22)23)12-16-3-2-8-20-18(16)19/h2-8H,9-13H2,1H3,(H2,19,20)
• InChIKey: ZRLCFWPGSXNVBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0268713
• LogD (pH = 7.4): 1.633517
• Log P: 1.6472641
• 摩尔折射率: 92.8427 cm^3
• 极化性: 34.980167 Å^3
• 极化表面积: 62.46 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: 1.44
• LOG S: -2.69
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4