N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 588348
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn2c(n1)ccc(c2)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H31FN4O2/c1-19-7-8-24-27-23(18-30(24)15-19)25(31)29(13-14-32-2)16-20-9-11-28(12-10-20)17-21-5-3-4-6-22(21)26/h3-8,15,18,20H,9-14,16-17H2,1-2H3
• InChIKey: ZAMODFZRVMAGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76575905
• LogD (pH = 7.4): 2.5411355
• Log P: 3.26442
• 摩尔折射率: 125.619 cm^3
• 极化性: 47.044827 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.04
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7