(4S)-3,3,4-trimethyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-ol

• ChemBase编号: 723419
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n12c(nc(c1)CN1CC([C@](CC1)(O)C)(C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H25N3O/c1-13-5-6-15-18-14(11-20(15)9-13)10-19-8-7-17(4,21)16(2,3)12-19/h5-6,9,11,21H,7-8,10,12H2,1-4H3/t17-/m0/s1
• InChIKey: YMYFDCSXRXSXNJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.505546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3046478
• LogD (pH = 7.4): 1.3679801
• Log P: 1.8661509
• 摩尔折射率: 86.1199 cm^3
• 极化性: 33.03993 Å^3
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.06
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 2