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

• ChemBase编号: 569020
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(CC2)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cccc(c1)N1CCOCC1)nc[nH]2
• InChI: InChI=1S/C22H31N5O/c1-25-8-5-20-21(24-17-23-20)22(25)6-9-26(10-7-22)16-18-3-2-4-19(15-18)27-11-13-28-14-12-27/h2-4,15,17H,5-14,16H2,1H3,(H,23,24)
• InChIKey: IRSZIGHIFHDALQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.565817
• LogD (pH = 7.4): 0.2783328
• Log P: 1.4778024
• 摩尔折射率: 113.9374 cm^3
• 极化性: 43.292866 Å^3
• 极化表面积: 47.63 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: 0.61
• LOG S: -1.49
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 3