1-{1'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 864540
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(c(c1)O)OC)nc[nH]2
• InChI: InChI=1S/C21H28N4O3/c1-3-19(27)25-9-6-16-20(23-14-22-16)21(25)7-10-24(11-8-21)13-15-4-5-18(28-2)17(26)12-15/h4-5,12,14,26H,3,6-11,13H2,1-2H3,(H,22,23)
• InChIKey: OTOSRUTUXVCNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[(3-hydroxy-4-methoxyphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 2-methoxy-5-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.854369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2952838
• LogD (pH = 7.4): 0.604868
• Log P: 1.0544527
• 摩尔折射率: 107.7765 cm^3
• 极化性: 41.393784 Å^3
• 极化表面积: 81.69 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: 0.51
• LOG S: -2.44
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4