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

• ChemBase编号: 683235
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccc(cc1)C(=O)O)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H26N4O3/c27-20(16-5-6-16)26-10-7-18-19(24-14-23-18)22(26)8-11-25(12-9-22)13-15-1-3-17(4-2-15)21(28)29/h1-4,14,16H,5-13H2,(H,23,24)(H,28,29)
• InChIKey: DRDXVALDNFXPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}benzoic acid
• IUPAC传统名: 4-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}benzoic acid
• 别名: 4-{[5-(cyclopropylcarbonyl)-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: 3.718309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6949698
• LogD (pH = 7.4): -1.4733274
• Log P: -1.4599743
• 摩尔折射率: 109.3609 cm^3
• 极化性: 41.714657 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: 1.05
• LOG S: -2.97
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4