N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 616042
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c12n(c(cn1)CNC(=O)C1CCN(CC1)C(C)C)cccc2C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C18H26N4O/c1-13(2)21-9-6-15(7-10-21)18(23)20-12-16-11-19-17-14(3)5-4-8-22(16)17/h4-5,8,11,13,15H,6-7,9-10,12H2,1-3H3,(H,20,23)
• InChIKey: PBHUBHVBMZNEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6401005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7394938
• LogD (pH = 7.4): -0.70439863
• Log P: 1.3975958
• 摩尔折射率: 93.666 cm^3
• 极化性: 35.467754 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: 1.41
• LOG S: -2.7
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4