2-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 687385
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2ccc(Oc3ncccn3)cc2)CCC1
• Canonical SMILES: c1cnc(nc1)Oc1ccc(cc1)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O/c1-2-6-22-18-29(16-12-21(22)5-1)23-7-3-15-28(19-23)17-20-8-10-24(11-9-20)30-25-26-13-4-14-27-25/h1-2,4-6,8-11,13-14,23H,3,7,12,15-19H2
• InChIKey: ICPHEOKEOYKJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2597454
• LogD (pH = 7.4): 2.9842553
• Log P: 4.418776
• 摩尔折射率: 120.6043 cm^3
• 极化性: 46.582394 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -2.91
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5