(3S,4S)-1-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 380768
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(c2cc(N3CCOCC3)ncn2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C23H26N4O2/c28-21-15-27(23-14-22(24-16-25-23)26-9-11-29-12-10-26)8-7-20(21)19-6-5-17-3-1-2-4-18(17)13-19/h1-6,13-14,16,20-21,28H,7-12,15H2/t20-,21+/m0/s1
• InChIKey: KKNZWLCRNDSPLF-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2273464
• LogD (pH = 7.4): 3.3949258
• Log P: 3.4999537
• 摩尔折射率: 115.8013 cm^3
• 极化性: 44.258156 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.12
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3