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

• ChemBase编号: 590570
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: [C@]1([C@@H](CN(Cc2cnc(c3sccc3)nc2)CC1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H25N3OS/c1-14-12-22(8-7-19(14,23)16-4-2-5-16)13-15-10-20-18(21-11-15)17-6-3-9-24-17/h3,6,9-11,14,16,23H,2,4-5,7-8,12-13H2,1H3/t14-,19+/m1/s1
• InChIKey: NNAZAXOMHUNPQA-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.010851179
• LogD (pH = 7.4): 1.8019843
• Log P: 2.7714024
• 摩尔折射率: 108.1393 cm^3
• 极化性: 38.428387 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.89
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4