1-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 505743
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(ncc(CN2CCC(C(Cc3ccccc3)O)CC2)cn1)N
• Canonical SMILES: OC(C1CCN(CC1)Cc1cnc(nc1)N)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O/c19-18-20-11-15(12-21-18)13-22-8-6-16(7-9-22)17(23)10-14-4-2-1-3-5-14/h1-5,11-12,16-17,23H,6-10,13H2,(H2,19,20,21)
• InChIKey: FLXJIWGBJFTMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.826791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57705325
• LogD (pH = 7.4): 1.1520048
• Log P: 1.692554
• 摩尔折射率: 93.4915 cm^3
• 极化性: 35.343147 Å^3
• 极化表面积: 75.27 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.42
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5