(3R,4R)-4-amino-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-3-ol

• ChemBase编号: 718396
• 分子式: C12H19N3OS
• 平均质量: 253.36376
• 单一同位素质量: 253.12488324
• SMILES: N1(c2ncc(cc2)CSC)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: CSCc1ccc(nc1)N1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C12H19N3OS/c1-17-8-9-2-3-12(14-6-9)15-5-4-10(13)11(16)7-15/h2-3,6,10-11,16H,4-5,7-8,13H2,1H3/t10-,11-/m1/s1
• InChIKey: XVMDBVXHTKJWGT-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-{5-[(methylthio)methyl]pyridin-2-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.222399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7995322
• LogD (pH = 7.4): -1.1871732
• Log P: 0.84998673
• 摩尔折射率: 72.6176 cm^3
• 极化性: 27.933786 Å^3
• 极化表面积: 62.38 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: 3
• 质子供体: 2
• Log P: -0.46
• LOG S: 0.35
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 3