3-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol

• ChemBase编号: 653962
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O2/c27-18-6-1-3-16(13-18)14-25-11-8-22(9-12-25)20-19(23-15-24-20)7-10-26(22)21(28)17-4-2-5-17/h1,3,6,13,15,17,27H,2,4-5,7-12,14H2,(H,23,24)
• InChIKey: VMKOIKMJFFFXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol
• IUPAC传统名: 3-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol
• 别名: 3-{[5-(cyclobutylcarbonyl)-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: 9.434334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8451661
• LogD (pH = 7.4): 1.1059012
• Log P: 1.5590922
• 摩尔折射率: 108.6866 cm^3
• 极化性: 41.821915 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.42
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3