(3R,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 444038
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(N2C[C@H]([C@H](N3CCOCC3)CC2)O)nc(C2CCCC2)ccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C18H28N4O2/c23-17-13-22(8-6-16(17)21-9-11-24-12-10-21)18-19-7-5-15(20-18)14-3-1-2-4-14/h5,7,14,16-17,23H,1-4,6,8-13H2/t16-,17-/m1/s1
• InChIKey: VPAWZDVVJDZRIF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(4-cyclopentyl-2-pyrimidinyl)-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3459686
• LogD (pH = 7.4): 1.6380252
• Log P: 1.7548801
• 摩尔折射率: 93.9123 cm^3
• 极化性: 36.041264 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.32
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3