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

• ChemBase编号: 453449
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H26N4O2/c26-17-3-1-2-15(12-17)13-24-10-7-21(8-11-24)19-18(22-14-23-19)6-9-25(21)20(27)16-4-5-16/h1-3,12,14,16,26H,4-11,13H2,(H,22,23)
• InChIKey: IOIZRBKIJZBXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol
• IUPAC传统名: 3-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol
• 别名: 3-{[5-(cyclopropylcarbonyl)-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): -1.2897342
• LogD (pH = 7.4): 0.6613326
• Log P: 1.1145235
• 摩尔折射率: 104.0856 cm^3
• 极化性: 39.98127 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: 0.64
• LOG S: -1.84
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3