(3S)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 500433
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc(C)nc(c1)C1CCNCC1
• InChI: InChI=1S/C14H22N4O/c1-10-16-13(11-2-5-15-6-3-11)8-14(17-10)18-7-4-12(19)9-18/h8,11-12,15,19H,2-7,9H2,1H3/t12-/m0/s1
• InChIKey: HNFMMSPHYLXPDT-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: (3S)-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.829911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5680718
• LogD (pH = 7.4): -1.6287279
• Log P: 0.8687547
• 摩尔折射率: 75.9708 cm^3
• 极化性: 28.624992 Å^3
• 极化表面积: 61.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: -0.62
• LOG S: 0.42
• 极化表面积: 61.28 Å^2