4-(4-ethoxy-3-methylphenyl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}butan-1-one

• ChemBase编号: 668742
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CCCc2cc(c(cc2)OCC)C)CCC(Nc2ncccn2)CC1
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C22H30N4O2/c1-3-28-20-9-8-18(16-17(20)2)6-4-7-21(27)26-14-10-19(11-15-26)25-22-23-12-5-13-24-22/h5,8-9,12-13,16,19H,3-4,6-7,10-11,14-15H2,1-2H3,(H,23,24,25)
• InChIKey: JCJJQOGZNRBFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]butan-1-one
• 别名: N-{1-[4-(4-ethoxy-3-methylphenyl)butanoyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.167882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.887792
• LogD (pH = 7.4): 2.8909943
• Log P: 2.8910353
• 摩尔折射率: 112.7613 cm^3
• 极化性: 42.449265 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.19
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8