4-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 750043
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H25N5O3/c23-16(22-7-9-25-10-8-22)12-2-5-21(6-3-12)17(24)15-14-13(1-4-18-15)19-11-20-14/h11-12,15,18H,1-10H2,(H,19,20)
• InChIKey: UIFFHFRSWKHPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidine-4-carbonyl)morpholine
• 别名: 4-{[4-(4-morpholinylcarbonyl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9128675
• LogD (pH = 7.4): -1.7502927
• Log P: -1.6444681
• 摩尔折射率: 91.7038 cm^3
• 极化性: 35.3553 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.57
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2