5-butyl-1'-(5-methylthiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 562551
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1sc(cc1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(s1)C)nc[nH]2
• InChI: InChI=1S/C20H28N4OS/c1-3-4-10-24-11-7-16-18(22-14-21-16)20(24)8-12-23(13-9-20)19(25)17-6-5-15(2)26-17/h5-6,14H,3-4,7-13H2,1-2H3,(H,21,22)
• InChIKey: VBZCGVJPWCTIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(5-methylthiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(5-methylthiophene-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(5-methyl-2-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): 0.4554105
• LogD (pH = 7.4): 2.0173492
• Log P: 2.8274958
• 摩尔折射率: 106.5832 cm^3
• 极化性: 40.24784 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: 2.98
• LOG S: -4.46
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4