(3S,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 490639
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(c2cc(ncn2)NCCO)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: OCCNc1ncnc(c1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N4O2/c26-10-8-22-20-12-21(24-14-23-20)25-9-7-18(19(27)13-25)17-6-5-15-3-1-2-4-16(15)11-17/h1-6,11-12,14,18-19,26-27H,7-10,13H2,(H,22,23,24)/t18-,19+/m0/s1
• InChIKey: IHJKKZKTRILAFZ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.417615
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.98949975
• LogD (pH = 7.4): 2.2439687
• Log P: 2.3930867
• 摩尔折射率: 108.7843 cm^3
• 极化性: 41.22996 Å^3
• 极化表面积: 81.51 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: 3
• Log P: 3.09
• LOG S: -4.5
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5