1-[(4-methylphenyl)methyl]-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 649035
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(ncc(CN2CC(=O)N(Cc3ccc(cc3)C)CC2)cn1)N1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C22H29N5O/c1-18-5-7-19(8-6-18)16-27-12-11-25(17-21(27)28)15-20-13-23-22(24-14-20)26-9-3-2-4-10-26/h5-8,13-14H,2-4,9-12,15-17H2,1H3
• InChIKey: AYYVMYRVOLIGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-{[2-(1-piperidinyl)-5-pyrimidinyl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6062374
• LogD (pH = 7.4): 2.8097672
• Log P: 2.8130906
• 摩尔折射率: 113.1666 cm^3
• 极化性: 42.56561 Å^3
• 极化表面积: 52.57 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: 2.9
• LOG S: -4.44
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5