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

• ChemBase编号: 333096
• 分子式: C26H25F2N3O
• 平均质量: 433.4930064
• 单一同位素质量: 433.19656888
• SMILES: c1(c(c2cc(ccc2)C)cnc(n1)C)C1CN(C(=O)/C=C/c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)/C=C/c1cc(F)ccc1F)c1cccc(c1)C
• InChI: InChI=1S/C26H25F2N3O/c1-17-5-3-6-19(13-17)23-15-29-18(2)30-26(23)21-7-4-12-31(16-21)25(32)11-8-20-14-22(27)9-10-24(20)28/h3,5-6,8-11,13-15,21H,4,7,12,16H2,1-2H3/b11-8+
• InChIKey: XSDQJLCCUAFSSK-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.526006
• LogD (pH = 7.4): 5.5261316
• Log P: 5.5261335
• 摩尔折射率: 122.8081 cm^3
• 极化性: 46.95155 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.87
• LOG S: -7.88
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4