1'-methyl-5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 527933
• 分子式: C22H27N5S
• 平均质量: 393.54828
• 单一同位素质量: 393.19871689
• SMILES: C12(c3c(nc[nH]3)CCN1Cc1sc(nc1)c1c(C)cccc1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)N(CCc1c2[nH]cn1)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C22H27N5S/c1-16-5-3-4-6-18(16)21-23-13-17(28-21)14-27-10-7-19-20(25-15-24-19)22(27)8-11-26(2)12-9-22/h3-6,13,15H,7-12,14H2,1-2H3,(H,24,25)
• InChIKey: QYUNQMMAFOIWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-methyl-5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-methyl-5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-6,7-dihydro-3H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-methyl-5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 13.580003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9363832
• LogD (pH = 7.4): 1.4029738
• Log P: 2.7903574
• 摩尔折射率: 125.2534 cm^3
• 极化性: 44.647156 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.2
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3