1-[2-({2,7-dimethylimidazo[1,2-a]pyridin-3-yl}formamido)ethyl]piperidine-3-carboxamide

• ChemBase编号: 768224
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1c(C)nc2n1ccc(c2)C
• InChI: InChI=1S/C18H25N5O2/c1-12-5-8-23-15(10-12)21-13(2)16(23)18(25)20-6-9-22-7-3-4-14(11-22)17(19)24/h5,8,10,14H,3-4,6-7,9,11H2,1-2H3,(H2,19,24)(H,20,25)
• InChIKey: MWHJPKCWXAEBBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({2,7-dimethylimidazo[1,2-a]pyridin-3-yl}formamido)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({2,7-dimethylimidazo[1,2-a]pyridin-3-yl}formamido)ethyl]piperidine-3-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.704107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.844277
• LogD (pH = 7.4): -1.0263251
• Log P: -0.16062152
• 摩尔折射率: 97.4909 cm^3
• 极化性: 36.411236 Å^3
• 极化表面积: 92.73 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: 2
• Log P: 0.29
• LOG S: -3.26
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 5