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

• ChemBase编号: 776487
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCCn1cncn1)nc[nH]2
• InChI: InChI=1S/C19H27N7O2/c1-2-16(27)26-9-5-15-18(22-13-21-15)19(26)6-10-24(11-7-19)17(28)4-3-8-25-14-20-12-23-25/h12-14H,2-11H2,1H3,(H,21,22)
• InChIKey: BZOBKJPOZDLUJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4951006
• LogD (pH = 7.4): -1.0523978
• Log P: -1.0403004
• 摩尔折射率: 116.0218 cm^3
• 极化性: 39.45754 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.83
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5