{3-[(2,4-difluorophenyl)methyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 535354
• 分子式: C22H24F2N4O
• 平均质量: 398.4489664
• 单一同位素质量: 398.19181785
• SMILES: n1(c(CN2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)ccc1)c1ncccn1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccn1c1ncccn1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H24F2N4O/c23-18-6-5-17(20(24)12-18)13-22(16-29)7-2-10-27(15-22)14-19-4-1-11-28(19)21-25-8-3-9-26-21/h1,3-6,8-9,11-12,29H,2,7,10,13-16H2
• InChIKey: PIPXTHUIZOACQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl}methanol
• 别名: (3-(2,4-difluorobenzyl)-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4070278
• LogD (pH = 7.4): 3.147533
• Log P: 3.7277832
• 摩尔折射率: 118.7561 cm^3
• 极化性: 40.857677 Å^3
• 极化表面积: 54.18 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: 2.71
• LOG S: -3.39
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6