2-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carboxamide

• ChemBase编号: 536792
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1c(C(=O)N)cccn1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ncccc1C(=O)N)nc[nH]2
• InChI: InChI=1S/C19H24N6O2/c1-2-15(26)25-9-5-14-16(23-12-22-14)19(25)6-10-24(11-7-19)18-13(17(20)27)4-3-8-21-18/h3-4,8,12H,2,5-7,9-11H2,1H3,(H2,20,27)(H,22,23)
• InChIKey: WLHWCNWVXHSHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carboxamide
• 别名: 2-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.332948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69428116
• LogD (pH = 7.4): -0.10460389
• Log P: -0.09023832
• 摩尔折射率: 102.4533 cm^3
• 极化性: 38.012856 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.2
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 3