5-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-2-methoxyphenol

• ChemBase编号: 712679
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-29-19-5-2-15(12-18(19)27)13-25-10-7-22(8-11-25)20-17(23-14-24-20)6-9-26(22)21(28)16-3-4-16/h2,5,12,14,16,27H,3-4,6-11,13H2,1H3,(H,23,24)
• InChIKey: CDZRUBRUAFATRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-2-methoxyphenol
• IUPAC传统名: 5-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-2-methoxyphenol
• 别名: 5-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]methyl}-2-methoxyphenol

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): -1.2160224
• LogD (pH = 7.4): 0.6841286
• Log P: 1.133713
• 摩尔折射率: 110.5488 cm^3
• 极化性: 42.508404 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: 0.34
• LOG S: -3.69
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4