4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 468716
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C21H25N5O2/c1-16-18(14-22-21(23-16)24-10-6-3-7-11-24)20(28)25-12-13-26(19(27)15-25)17-8-4-2-5-9-17/h2,4-5,8-9,14H,3,6-7,10-13,15H2,1H3
• InChIKey: LCOIQDRWWIFGBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-phenylpiperazin-2-one
• 别名: 4-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291774
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7202985
• LogD (pH = 7.4): 1.72111
• Log P: 1.7211204
• 摩尔折射率: 108.211 cm^3
• 极化性: 40.198536 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.69
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3