5-butyl-1'-(pyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 507592
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1ccncc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ccncc1)nc[nH]2
• InChI: InChI=1S/C20H27N5O/c1-2-3-11-25-12-6-17-18(23-15-22-17)20(25)7-13-24(14-8-20)19(26)16-4-9-21-10-5-16/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,22,23)
• InChIKey: POWGJEZLPNFAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(pyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(pyridine-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-isonicotinoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3519669
• LogD (pH = 7.4): 0.21488896
• Log P: 1.0510813
• 摩尔折射率: 102.4801 cm^3
• 极化性: 38.91544 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.58
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4