(2E)-3-(4-methoxyphenyl)-1-{3-[5-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase编号: 389129
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: n1c(ncc(c1C1CN(C(=O)/C=C/c2ccc(cc2)OC)CCC1)C)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCCC(C1)c1nc(ncc1C)c1cccnc1
• InChI: InChI=1S/C25H26N4O2/c1-18-15-27-25(20-5-3-13-26-16-20)28-24(18)21-6-4-14-29(17-21)23(30)12-9-19-7-10-22(31-2)11-8-19/h3,5,7-13,15-16,21H,4,6,14,17H2,1-2H3/b12-9+
• InChIKey: DCKMNTNWDIVBQT-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-methoxyphenyl)-1-{3-[5-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}prop-2-en-1-one
• IUPAC传统名: (2E)-3-(4-methoxyphenyl)-1-{3-[5-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}prop-2-en-1-one
• 别名: 4-{1-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-3-piperidinyl}-5-methyl-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9797997
• LogD (pH = 7.4): 3.9886122
• Log P: 3.988726
• 摩尔折射率: 132.3321 cm^3
• 极化性: 46.84609 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -5.61
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4