6-chloro-N,N-dimethyl-3-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 361449
• 分子式: C23H27ClN4O2
• 平均质量: 426.93908
• 单一同位素质量: 426.1822538
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCC(Oc2cc(ccc2)C)CC1)C(=O)N(C)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C
• InChI: InChI=1S/C23H27ClN4O2/c1-16-5-4-6-19(13-16)30-18-9-11-27(12-10-18)15-20-22(23(29)26(2)3)25-21-8-7-17(24)14-28(20)21/h4-8,13-14,18H,9-12,15H2,1-3H3
• InChIKey: XHEQSPQETMUYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-{[4-(3-methylphenoxy)-1-piperidinyl]methyl}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): 1.7481103
• LogD (pH = 7.4): 2.975569
• Log P: 3.0744674
• 摩尔折射率: 120.6866 cm^3
• 极化性: 45.56896 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.36
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5