6-[(3-fluorophenyl)methyl]-2-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 414651
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c1(nc(cc(=O)[nH]1)Cc1cc(F)ccc1)c1cc(CN2CCCCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C23H24FN3O/c24-20-9-5-6-17(13-20)14-21-15-22(28)26-23(25-21)19-8-4-7-18(12-19)16-27-10-2-1-3-11-27/h4-9,12-13,15H,1-3,10-11,14,16H2,(H,25,26,28)
• InChIKey: RCNJONBPDIGTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-fluorophenyl)methyl]-2-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[(3-fluorophenyl)methyl]-2-[3-(piperidin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(3-fluorobenzyl)-2-[3-(1-piperidinylmethyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.111595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0599793
• LogD (pH = 7.4): 2.7268639
• Log P: 3.608592
• 摩尔折射率: 111.3594 cm^3
• 极化性: 41.571857 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.41
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5