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

• ChemBase编号: 476282
• 分子式: C23H22F3N5O2
• 平均质量: 457.4482896
• 单一同位素质量: 457.17255963
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(C(=O)/C=C/c2nc[nH]c2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)/C=C/c1c[nH]cn1)C(F)(F)F
• InChI: InChI=1S/C23H22F3N5O2/c1-33-18-4-2-3-16(11-18)19-13-28-22(23(24,25)26)30-21(19)15-7-9-31(10-8-15)20(32)6-5-17-12-27-14-29-17/h2-6,11-15H,7-10H2,1H3,(H,27,29)/b6-5+
• InChIKey: GMSLWTHXKPGVAD-AATRIKPKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9341354
• LogD (pH = 7.4): 3.5224462
• Log P: 3.5423927
• 摩尔折射率: 117.4692 cm^3
• 极化性: 44.4705 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -6.41
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4