3-[(3R,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 682210
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H36N4O/c1-24(2)20-10-11-25(16-19(20)9-6-12-26)15-17-13-22-21(23-14-17)18-7-4-3-5-8-18/h13-14,18-20,26H,3-12,15-16H2,1-2H3/t19-,20+/m1/s1
• InChIKey: BLMBBKMRMFGSJO-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2119102
• LogD (pH = 7.4): -0.49909663
• Log P: 2.4122045
• 摩尔折射率: 108.0898 cm^3
• 极化性: 41.985664 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.04
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7