1-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 549800
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)CCn1ncnc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)CCn1cncn1)nc[nH]2
• InChI: InChI=1S/C19H29N7O/c1-2-3-8-25-9-4-16-18(22-14-21-16)19(25)6-11-24(12-7-19)17(27)5-10-26-15-20-13-23-26/h13-15H,2-12H2,1H3,(H,21,22)
• InChIKey: DDMMPSOVEHEEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 5-butyl-1'-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3693726
• LogD (pH = 7.4): -0.80259883
• Log P: 0.06750724
• 摩尔折射率: 116.2423 cm^3
• 极化性: 39.65685 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6