(5Z)-1-(4-methylphenyl)-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 188127
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: N1(C(=O)NC(=O)/C(=C/NN2C(c3cnccc3)CCCC2)/C1=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)NC(=O)/C(=C/NN2CCCCC2c2cccnc2)/C1=O
• InChI: InChI=1S/C22H23N5O3/c1-15-7-9-17(10-8-15)27-21(29)18(20(28)25-22(27)30)14-24-26-12-3-2-6-19(26)16-5-4-11-23-13-16/h4-5,7-11,13-14,19,24H,2-3,6,12H2,1H3,(H,25,28,30)/b18-14-
• InChIKey: HGRYZDAVDKAXEH-JXAWBTAJSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-1-(4-methylphenyl)-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: (5Z)-1-(4-methylphenyl)-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164244037
• PubChem CID: 5914535

理论计算性质

• Acid pKa: 7.5302176
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.741485
• LogD (pH = 7.4): 1.5086411
• Log P: 1.7457757
• 摩尔折射率: 121.5575 cm^3
• 极化性: 42.549953 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E (1:1) & Tautomer
• 分类: Derivatives & analogs of Natural Compounds