1-{2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}piperidin-4-ol

• ChemBase编号: 641437
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(nccc1C1CCCC1)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H26N4O/c21-14-6-10-20(11-7-14)12-9-18-16-17-8-5-15(19-16)13-3-1-2-4-13/h5,8,13-14,21H,1-4,6-7,9-12H2,(H,17,18,19)
• InChIKey: VBKAOBDGMMNQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}piperidin-4-ol
• IUPAC传统名: 1-{2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}piperidin-4-ol
• 别名: 1-{2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.96585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.048679
• LogD (pH = 7.4): 0.7049708
• Log P: 1.3383075
• 摩尔折射率: 85.7982 cm^3
• 极化性: 32.385967 Å^3
• 极化表面积: 61.28 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: 1.74
• LOG S: -1.8
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5