1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 730801
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cc1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H26N4O3/c27-17-3-1-2-15(12-17)13-19(28)25-10-7-22(8-11-25)20-18(23-14-24-20)6-9-26(22)21(29)16-4-5-16/h1-3,12,14,16,27H,4-11,13H2,(H,23,24)
• InChIKey: BBWWFJAVMQIRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.437653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17354193
• LogD (pH = 7.4): 0.6121139
• Log P: 0.6281453
• 摩尔折射率: 108.4661 cm^3
• 极化性: 41.52478 Å^3
• 极化表面积: 89.53 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: 0.79
• LOG S: -2.17
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3