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

• ChemBase编号: 587243
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: n1(c(CN2CC(Cc3ccc(F)cc3)(CO)CCC2)ccc1)c1ncccn1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccn1c1ncccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN4O/c23-19-7-5-18(6-8-19)14-22(17-28)9-2-12-26(16-22)15-20-4-1-13-27(20)21-24-10-3-11-25-21/h1,3-8,10-11,13,28H,2,9,12,14-17H2
• InChIKey: NFZWELVEOIONBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7982128
• LogD (pH = 7.4): 2.5638034
• Log P: 3.5850813
• 摩尔折射率: 118.5397 cm^3
• 极化性: 41.170918 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: 2.57
• LOG S: -3.48
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6