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

• ChemBase编号: 694573
• 分子式: C22H25ClN4O
• 平均质量: 396.9131
• 单一同位素质量: 396.17168912
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1oc(cc1)c1ccc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H25ClN4O/c1-26-11-8-19-21(25-15-24-19)22(26)9-12-27(13-10-22)14-18-6-7-20(28-18)16-2-4-17(23)5-3-16/h2-7,15H,8-14H2,1H3,(H,24,25)
• InChIKey: PEWXXUWEATXLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-{[5-(4-chlorophenyl)-2-furyl]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: 12.9556675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4534969
• LogD (pH = 7.4): 1.1937546
• Log P: 2.8197768
• 摩尔折射率: 112.6437 cm^3
• 极化性: 44.50627 Å^3
• 极化表面积: 48.3 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: 3.1
• LOG S: -3.73
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 3