5-butyl-1'-(6-methylpyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 538641
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1cnc(cc1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(nc1)C)nc[nH]2
• InChI: InChI=1S/C21H29N5O/c1-3-4-10-26-11-7-18-19(24-15-23-18)21(26)8-12-25(13-9-21)20(27)17-6-5-16(2)22-14-17/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,23,24)
• InChIKey: SJCJWMBNFUNIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(6-methylpyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(6-methylpyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(6-methylpyridin-3-yl)carbonyl]-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): -1.2430497
• LogD (pH = 7.4): 0.34655556
• Log P: 1.1824514
• 摩尔折射率: 107.0716 cm^3
• 极化性: 40.68066 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: 1.49
• LOG S: -3.15
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4