1'-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 503050
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1n(c3ccc(cc3)OC)ccn1)CC2
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H28N6O/c1-26-11-7-19-21(25-16-24-19)22(26)8-12-27(13-9-22)15-20-23-10-14-28(20)17-3-5-18(29-2)6-4-17/h3-6,10,14,16H,7-9,11-13,15H2,1-2H3,(H,24,25)
• InChIKey: CNBPBOYBBJTTIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0755286
• LogD (pH = 7.4): 0.49315315
• Log P: 1.2669187
• 摩尔折射率: 124.1729 cm^3
• 极化性: 44.427944 Å^3
• 极化表面积: 62.21 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.85
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4