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

• ChemBase编号: 784958
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-16-20(25-12-7-6-10-19(25)23-16)21(26)24-13-11-22(2,27)18(15-24)14-17-8-4-3-5-9-17/h3-10,12,18,27H,11,13-15H2,1-2H3/t18-,22+/m0/s1
• InChIKey: YKOFWBXOVNJMJP-PGRDOPGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6990244
• LogD (pH = 7.4): 1.7643416
• Log P: 1.7652456
• 摩尔折射率: 106.7521 cm^3
• 极化性: 40.26589 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: 2.89
• LOG S: -4.32
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3