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

• ChemBase编号: 426682
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cn1c(ncc1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1ccnc1C)nc[nH]2
• InChI: InChI=1S/C19H28N6O/c1-3-8-25-9-4-16-18(22-14-21-16)19(25)5-10-23(11-6-19)17(26)13-24-12-7-20-15(24)2/h7,12,14H,3-6,8-11,13H2,1-2H3,(H,21,22)
• InChIKey: ZGTFCEOMAGDOSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4045131
• LogD (pH = 7.4): -1.0696888
• Log P: -0.12714382
• 摩尔折射率: 101.1566 cm^3
• 极化性: 38.61501 Å^3
• 极化表面积: 70.05 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: 0.75
• LOG S: -2.44
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4