1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase编号: 785521
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n12c(nc(c1)CCC(=O)N1C[C@@H]([C@](CC1)(O)C)O)cccc2
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H21N3O3/c1-16(22)7-9-19(11-13(16)20)15(21)6-5-12-10-18-8-3-2-4-14(18)17-12/h2-4,8,10,13,20,22H,5-7,9,11H2,1H3/t13-,16-/m0/s1
• InChIKey: COZALXJWGPJONN-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• 别名: (3S*,4S*)-1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4748436
• LogD (pH = 7.4): -0.76283884
• Log P: -0.73546654
• 摩尔折射率: 82.4964 cm^3
• 极化性: 31.602436 Å^3
• 极化表面积: 78.07 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: 2
• Log P: 0.39
• LOG S: -1.75
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 3