3-[(3R,4S)-4-(morpholin-4-yl)-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 697004
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)c(C(C)C)cncn1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncncc1C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-15(2)17-12-20-14-21-19(17)23-6-5-18(16(13-23)4-3-9-24)22-7-10-25-11-8-22/h12,14-16,18,24H,3-11,13H2,1-2H3/t16-,18+/m1/s1
• InChIKey: ROALOXROLLTUCN-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-isopropylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(5-isopropylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.545082
• LogD (pH = 7.4): 1.2645633
• Log P: 1.7373339
• 摩尔折射率: 101.7279 cm^3
• 极化性: 38.6027 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.45
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6