3-(hydroxymethyl)-1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 577897
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(CN2CC(O)(CO)CCC2)cn1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c25-15-21(26)9-4-10-24(14-21)13-16-11-22-20(23-12-16)19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,11-12,25-26H,4,9-10,13-15H2
• InChIKey: AWJOITPVXCNZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[2-(1-naphthyl)-5-pyrimidinyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.57517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18438269
• LogD (pH = 7.4): 1.5730942
• Log P: 2.1879635
• 摩尔折射率: 112.8117 cm^3
• 极化性: 41.292717 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.48
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4