N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 462277
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(occ1CNC1CN(c2ncccn2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1occ(n1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H21N5O/c1-2-6-15(7-3-1)18-23-17(14-25-18)12-22-16-8-4-11-24(13-16)19-20-9-5-10-21-19/h1-3,5-7,9-10,14,16,22H,4,8,11-13H2
• InChIKey: FEMRUSZDXBMMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33005902
• LogD (pH = 7.4): 2.0590923
• Log P: 2.710333
• 摩尔折射率: 106.9339 cm^3
• 极化性: 37.374146 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 2.4
• LOG S: -4.28
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5