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

• ChemBase编号: 753280
• 分子式: C22H26ClN5O
• 平均质量: 411.92774
• 单一同位素质量: 411.18258816
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CNC1CCN(CC1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNC1CCN(CC1)c1ccccc1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C22H26ClN5O/c1-26(2)22(29)21-19(28-15-16(23)8-9-20(28)25-21)14-24-17-10-12-27(13-11-17)18-6-4-3-5-7-18/h3-9,15,17,24H,10-14H2,1-2H3
• InChIKey: YDAMUOHQJMNNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-{[(1-phenylpiperidin-4-yl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-{[(1-phenylpiperidin-4-yl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-{[(1-phenyl-4-piperidinyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47295508
• LogD (pH = 7.4): 1.159041
• Log P: 2.4437132
• 摩尔折射率: 118.3161 cm^3
• 极化性: 44.26466 Å^3
• 极化表面积: 52.88 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.13
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5