[(3R,5R)-1-(5-methoxypyrimidin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 533896
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(c2ncc(cn2)OC)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)c1ncc(cn1)OC
• InChI: InChI=1S/C16H26N4O3/c1-22-15-7-17-16(18-8-15)20-10-13(6-14(11-20)12-21)9-19-2-4-23-5-3-19/h7-8,13-14,21H,2-6,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: MNRHGZMXQUYSTB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(5-methoxypyrimidin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(5-methoxypyrimidin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(5-methoxy-2-pyrimidinyl)-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430063
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7563304
• LogD (pH = 7.4): -0.25860626
• Log P: -0.040791843
• 摩尔折射率: 89.1064 cm^3
• 极化性: 33.86717 Å^3
• 极化表面积: 70.95 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -0.95
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 5