1-[4-(2-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)phenyl]imidazolidin-2-one

• ChemBase编号: 341977
• 分子式: C27H28FN5O2
• 平均质量: 473.5419232
• 单一同位素质量: 473.22270338
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)Cc1ccc(cc1)N1CCNC1=O)C
• InChI: InChI=1S/C27H28FN5O2/c1-18-30-16-24(20-6-8-22(28)9-7-20)26(31-18)21-3-2-13-32(17-21)25(34)15-19-4-10-23(11-5-19)33-14-12-29-27(33)35/h4-11,16,21H,2-3,12-15,17H2,1H3,(H,29,35)
• InChIKey: RYNLUUQAZZDNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-(2-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)phenyl]imidazolidin-2-one
• 别名: 1-[4-(2-{3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2109277
• LogD (pH = 7.4): 3.2110553
• Log P: 3.211057
• 摩尔折射率: 131.4395 cm^3
• 极化性: 50.989 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -7.22
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5