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

• ChemBase编号: 405878
• 分子式: C24H30ClN5O
• 平均质量: 439.9809
• 单一同位素质量: 439.21388829
• SMILES: c1(nc2n(c1CNCC(N1CCCCC1)c1ccccc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCC(c1ccccc1)N1CCCCC1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C24H30ClN5O/c1-28(2)24(31)23-21(30-17-19(25)11-12-22(30)27-23)16-26-15-20(18-9-5-3-6-10-18)29-13-7-4-8-14-29/h3,5-6,9-12,17,20,26H,4,7-8,13-16H2,1-2H3
• InChIKey: VSNMZBSHGDFQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-({[2-phenyl-2-(piperidin-1-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-({[2-phenyl-2-(piperidin-1-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[2-phenyl-2-(1-piperidinyl)ethyl]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): 0.051523473
• LogD (pH = 7.4): 1.7590245
• Log P: 3.1790376
• 摩尔折射率: 126.8104 cm^3
• 极化性: 48.327305 Å^3
• 极化表面积: 52.88 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: 1
• Log P: 3.2
• LOG S: -3.67
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 7