N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 588509
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)NC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C22H26N4O/c1-16-13-26-15-18(8-9-21(26)23-16)22(27)24-20-10-11-25(2)14-19(20)12-17-6-4-3-5-7-17/h3-9,13,15,19-20H,10-12,14H2,1-2H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: FZOIPELOXHBPDT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(3S*,4R*)-3-benzyl-1-methylpiperidin-4-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.37352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6525264
• LogD (pH = 7.4): 0.6394253
• Log P: 2.0497382
• 摩尔折射率: 109.0665 cm^3
• 极化性: 41.174988 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.14
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4