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

• ChemBase编号: 756974
• 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(Cc1c(ccc(c1)O)OC)CC2
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)O
• InChI: InChI=1S/C22H28N4O3/c1-29-19-5-4-17(27)12-16(19)13-25-10-7-22(8-11-25)20-18(23-14-24-20)6-9-26(22)21(28)15-2-3-15/h4-5,12,14-15,27H,2-3,6-11,13H2,1H3,(H,23,24)
• InChIKey: RKTYZHOGRHOXEN-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}-4-methoxyphenol
• IUPAC传统名: 3-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-4-methoxyphenol
• 别名: 3-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]methyl}-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.833268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0805668
• LogD (pH = 7.4): 0.7700775
• Log P: 1.133713
• 摩尔折射率: 110.5488 cm^3
• 极化性: 42.506237 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: 0.47
• LOG S: -1.91
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4