N-(3,4-difluorophenyl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 327006
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: c1(ncccn1)Oc1ccc(CN2CC(Nc3cc(c(cc3)F)F)CCC2)cc1
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C22H22F2N4O/c23-20-9-6-17(13-21(20)24)27-18-3-1-12-28(15-18)14-16-4-7-19(8-5-16)29-22-25-10-2-11-26-22/h2,4-11,13,18,27H,1,3,12,14-15H2
• InChIKey: SGVPCPOFTUZMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.488062
• LogD (pH = 7.4): 3.2604082
• Log P: 4.195673
• 摩尔折射率: 109.3786 cm^3
• 极化性: 40.776814 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.75
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6