6-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carboxylic acid

• ChemBase编号: 396407
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1ncc(C(=O)O)cc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1ccc(cn1)C(=O)O)nc[nH]2
• InChI: InChI=1S/C20H27N5O2/c1-2-3-9-25-10-6-16-18(23-14-22-16)20(25)7-11-24(12-8-20)17-5-4-15(13-21-17)19(26)27/h4-5,13-14H,2-3,6-12H2,1H3,(H,22,23)(H,26,27)
• InChIKey: FDQNHUMTLOFUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carboxylic acid
• 别名: 6-(5-butyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9199512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1052305
• LogD (pH = 7.4): -0.4938115
• Log P: -0.49750176
• 摩尔折射率: 105.6066 cm^3
• 极化性: 39.557964 Å^3
• 极化表面积: 85.35 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5