(3R,4R)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 685530
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: [C@@H]1([C@@H](CN(Cc2cnc(nc2)c2ccc(cc2)Cl)CC1)O)N1CCOCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN4O2/c21-17-3-1-16(2-4-17)20-22-11-15(12-23-20)13-24-6-5-18(19(26)14-24)25-7-9-27-10-8-25/h1-4,11-12,18-19,26H,5-10,13-14H2/t18-,19-/m1/s1
• InChIKey: VBEQAOOZUIWLOL-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9694074
• LogD (pH = 7.4): 1.1491022
• Log P: 1.931513
• 摩尔折射率: 117.1036 cm^3
• 极化性: 42.000008 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -1.67
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4