1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-6-ol

• ChemBase编号: 666079
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(N2CC(O)CNCC2)cc(N2CCC(CC2)O)ncn1
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCNCC(C1)O
• InChI: InChI=1S/C14H23N5O2/c20-11-1-4-18(5-2-11)13-7-14(17-10-16-13)19-6-3-15-8-12(21)9-19/h7,10-12,15,20-21H,1-6,8-9H2
• InChIKey: MIWPEFXTPWIBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-6-ol
• 别名: 1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.424303
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.466257
• LogD (pH = 7.4): -2.0283256
• Log P: -0.3934655
• 摩尔折射率: 82.6487 cm^3
• 极化性: 30.56546 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.31
• LOG S: 0.53
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 2