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

• ChemBase编号: 753919
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: n12c(ncc1CNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1)cccc2
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCc1cnc2n1cccc2
• InChI: InChI=1S/C22H23FN4O2/c23-18-5-3-4-16(12-18)9-11-26-15-17(7-8-21(26)28)22(29)25-14-19-13-24-20-6-1-2-10-27(19)20/h1-6,10,12-13,17H,7-9,11,14-15H2,(H,25,29)
• InChIKey: SRNBTCUKIXKADY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.665459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8304916
• LogD (pH = 7.4): 1.4448894
• Log P: 1.4706349
• 摩尔折射率: 108.5129 cm^3
• 极化性: 40.814877 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.08
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 6