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

• ChemBase编号: 462571
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(ncc(CN2C[C@H]([C@H](CC2)N(C)C)CCCO)cn1)N(C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H31N5O/c1-20(2)16-7-8-22(13-15(16)6-5-9-23)12-14-10-18-17(19-11-14)21(3)4/h10-11,15-16,23H,5-9,12-13H2,1-4H3/t15-,16+/m1/s1
• InChIKey: VVPJZUAIWQABIL-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7853336
• LogD (pH = 7.4): -2.1521626
• Log P: 0.7365505
• 摩尔折射率: 96.6378 cm^3
• 极化性: 36.558 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.78565

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -0.96
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7