2-(2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenoxy)acetic acid

• ChemBase编号: 781137
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1c(OCC(=O)O)cccc1)CC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H26N4O3/c1-23-9-6-16-19(22-14-21-16)20(23)7-10-24(11-8-20)12-15-4-2-3-5-17(15)27-13-18(25)26/h2-5,14H,6-13H2,1H3,(H,21,22)(H,25,26)
• InChIKey: GEQDPTVJCSUKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenoxy)acetic acid
• IUPAC传统名: 2-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenoxyacetic acid
• 别名: {2-[(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.494668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5824745
• LogD (pH = 7.4): -1.8008568
• Log P: -1.8327972
• 摩尔折射率: 102.9821 cm^3
• 极化性: 39.69908 Å^3
• 极化表面积: 81.69 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: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -4.47
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5