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

• ChemBase编号: 645442
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCCC)CC2)cc(sc1)C
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1csc(c1)C)nc[nH]2
• InChI: InChI=1S/C20H28N4OS/c1-3-4-8-24-9-5-17-18(22-14-21-17)20(24)6-10-23(11-7-20)19(25)16-12-15(2)26-13-16/h12-14H,3-11H2,1-2H3,(H,21,22)
• InChIKey: RGFMXXOABXBIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(5-methylthiophene-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(5-methylthiophene-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(5-methyl-3-thienyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3020769
• LogD (pH = 7.4): 1.8657317
• Log P: 2.6950564
• 摩尔折射率: 106.7991 cm^3
• 极化性: 40.24237 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4