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

• ChemBase编号: 490133
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C23H25FN4O2/c1-26(16-20-14-25-21-7-2-3-11-28(20)21)23(30)18-8-9-22(29)27(15-18)12-10-17-5-4-6-19(24)13-17/h2-7,11,13-14,18H,8-10,12,15-16H2,1H3
• InChIKey: SIWNVMFGHXOREW-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}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0555229
• LogD (pH = 7.4): 1.668711
• Log P: 1.694311
• 摩尔折射率: 113.4096 cm^3
• 极化性: 42.651043 Å^3
• 极化表面积: 57.92 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: 0
• Log P: 2.2
• LOG S: -3.63
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 6