1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one

• ChemBase编号: 561831
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1C[C@H]([C@H](CC1)CO)O)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C16H22N4O3/c1-19-14(18-12-3-2-7-17-16(12)19)4-5-15(23)20-8-6-11(10-21)13(22)9-20/h2-3,7,11,13,21-22H,4-6,8-10H2,1H3/t11-,13-/m1/s1
• InChIKey: KCZJOCAXMWHMQU-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propan-1-one
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434951
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0336329
• LogD (pH = 7.4): -1.0333831
• Log P: -1.0333798
• 摩尔折射率: 84.4155 cm^3
• 极化性: 33.17082 Å^3
• 极化表面积: 91.48 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: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.03
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4