4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 443280
• 分子式: C26H25FN4
• 平均质量: 412.5019032
• 单一同位素质量: 412.20632504
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2c3c(ncc2)cccc3)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)Cc1ccnc2c1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C26H25FN4/c1-18-29-15-24(19-8-10-22(27)11-9-19)26(30-18)21-5-4-14-31(17-21)16-20-12-13-28-25-7-3-2-6-23(20)25/h2-3,6-13,15,21H,4-5,14,16-17H2,1H3
• InChIKey: KUHXMHMOBNXZNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5543467
• LogD (pH = 7.4): 3.0074525
• Log P: 5.0095572
• 摩尔折射率: 121.397 cm^3
• 极化性: 48.95058 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.62
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4