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

• ChemBase编号: 366920
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCc1ccc(cc1)O)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCc1ccc(cc1)O)nc[nH]2
• InChI: InChI=1S/C22H28N4O3/c1-2-19(28)26-12-9-18-21(24-15-23-18)22(26)10-13-25(14-11-22)20(29)8-5-16-3-6-17(27)7-4-16/h3-4,6-7,15,27H,2,5,8-14H2,1H3,(H,23,24)
• InChIKey: QJPXWRNMZFQPRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53885585
• LogD (pH = 7.4): 0.97798413
• Log P: 0.99345356
• 摩尔折射率: 110.2948 cm^3
• 极化性: 42.248123 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.76
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4