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

• ChemBase编号: 343373
• 分子式: C30H27FN4O
• 平均质量: 478.5599832
• 单一同位素质量: 478.21688972
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(C(=O)/C=C/c2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C30H27FN4O/c1-21-5-2-3-7-26(21)27-19-33-30(23-14-16-32-17-15-23)34-29(27)24-6-4-18-35(20-24)28(36)13-10-22-8-11-25(31)12-9-22/h2-3,5,7-17,19,24H,4,6,18,20H2,1H3/b13-10+
• InChIKey: BNRYQDWAMWCVFH-JLHYYAGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.9861217
• LogD (pH = 7.4): 5.9887023
• Log P: 5.988735
• 摩尔折射率: 151.2215 cm^3
• 极化性: 54.953114 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: 4.64
• LOG S: -7.63
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5