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

• ChemBase编号: 847358
• 分子式: C27H23FN4OS
• 平均质量: 470.5611232
• 单一同位素质量: 470.1576606
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)/C=C/c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)/C=C/c1cccs1
• InChI: InChI=1S/C27H23FN4OS/c28-24-10-2-1-9-22(24)23-17-30-27(19-6-3-13-29-16-19)31-26(23)20-7-4-14-32(18-20)25(33)12-11-21-8-5-15-34-21/h1-3,5-6,8-13,15-17,20H,4,7,14,18H2/b12-11+
• InChIKey: IPMGHVBTDRGWOA-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3914037
• LogD (pH = 7.4): 5.3999157
• Log P: 5.400026
• 摩尔折射率: 143.0702 cm^3
• 极化性: 51.81711 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -6.66
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5