4-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}benzoic acid

• ChemBase编号: 609565
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(cc1)C(=O)O)nc[nH]2
• InChI: InChI=1S/C21H26N4O3/c1-2-18(26)25-10-7-17-19(23-14-22-17)21(25)8-11-24(12-9-21)13-15-3-5-16(6-4-15)20(27)28/h3-6,14H,2,7-13H2,1H3,(H,22,23)(H,27,28)
• InChIKey: QZXKAHQPFOBRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}benzoic acid
• IUPAC传统名: 4-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}benzoic acid
• 别名: 4-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7182922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.774231
• LogD (pH = 7.4): -1.5525876
• Log P: -1.5392344
• 摩尔折射率: 106.5886 cm^3
• 极化性: 40.59964 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.03
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4