N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 569121
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H34N4O2/c1-21-7-2-3-8-23(21)18-29-14-11-22(12-15-29)17-31(19-24-9-6-16-33-24)27(32)25-20-30-13-5-4-10-26(30)28-25/h2-5,7-8,10,13,20,22,24H,6,9,11-12,14-19H2,1H3
• InChIKey: MDOFWCABBWYFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)imidazo[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): 0.29034323
• LogD (pH = 7.4): 1.7790252
• Log P: 3.5872827
• 摩尔折射率: 132.6138 cm^3
• 极化性: 50.346054 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.15
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7