(3S,4R)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 790600
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)10-14-11-21(9-7-18(14,3)23)17(22)15-12-20-8-5-4-6-16(20)19-15/h4-6,8,12-14,23H,7,9-11H2,1-3H3/t14-,18+/m0/s1
• InChIKey: KGRYUJIEEVWVRU-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-isobutyl-4-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.707139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6930201
• LogD (pH = 7.4): 1.6974516
• Log P: 1.6975085
• 摩尔折射率: 90.9657 cm^3
• 极化性: 34.43513 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 1.98
• LOG S: -3.19
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3