[(3S,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 396143
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(c2cc(ncn2)N(C)C)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C17H29N5O2/c1-20(2)16-8-17(19-13-18-16)22-10-14(7-15(11-22)12-23)9-21-3-5-24-6-4-21/h8,13-15,23H,3-7,9-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: PSDUMICSELEMSQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-[6-(dimethylamino)-4-pyrimidinyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430139
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2808547
• LogD (pH = 7.4): 0.3643056
• Log P: 0.73505235
• 摩尔折射率: 97.7528 cm^3
• 极化性: 36.143635 Å^3
• 极化表面积: 64.96 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: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -0.63
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5