1-[(3-fluorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 599131
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n12c(ncc1CNC(=O)C1CN(C(=O)CC1)Cc1cc(F)ccc1)cccc2
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1cnc2n1cccc2
• InChI: InChI=1S/C21H21FN4O2/c22-17-5-3-4-15(10-17)13-25-14-16(7-8-20(25)27)21(28)24-12-18-11-23-19-6-1-2-9-26(18)19/h1-6,9-11,16H,7-8,12-14H2,(H,24,28)
• InChIKey: NYLPKSQSYYZDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.635348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5418304
• LogD (pH = 7.4): 1.1562282
• Log P: 1.1819738
• 摩尔折射率: 103.7579 cm^3
• 极化性: 38.97754 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.72
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5