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

• ChemBase编号: 649873
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(ncc(CN2C[C@H]([C@](CC2)(O)C)C)cn1)N1CCCCC1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C17H28N4O/c1-14-12-20(9-6-17(14,2)22)13-15-10-18-16(19-11-15)21-7-4-3-5-8-21/h10-11,14,22H,3-9,12-13H2,1-2H3/t14-,17+/m1/s1
• InChIKey: GDLYQIAPRHAMAS-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7786099
• LogD (pH = 7.4): 0.9874893
• Log P: 1.7062881
• 摩尔折射率: 90.5605 cm^3
• 极化性: 34.30188 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.95
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3