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

• ChemBase编号: 576755
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(CC2)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1cccc(c1)N1CCOCC1)nc[nH]2
• InChI: InChI=1S/C23H33N5O/c1-2-28-9-6-21-22(25-18-24-21)23(28)7-10-26(11-8-23)17-19-4-3-5-20(16-19)27-12-14-29-15-13-27/h3-5,16,18H,2,6-15,17H2,1H3,(H,24,25)
• InChIKey: QFYVDXUYYFJZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-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-ethyl-1'-{[3-(morpholin-4-yl)phenyl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-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: 12.955431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0180078
• LogD (pH = 7.4): 0.72703224
• Log P: 1.8346103
• 摩尔折射率: 118.686 cm^3
• 极化性: 45.136154 Å^3
• 极化表面积: 47.63 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.05
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 4