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

• ChemBase编号: 685550
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)Cc1cc(O)ccc1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cccc(c1)O)nc[nH]2
• InChI: InChI=1S/C20H26N4O3/c1-27-13-18(26)24-8-5-17-19(22-14-21-17)20(24)6-9-23(10-7-20)12-15-3-2-4-16(25)11-15/h2-4,11,14,25H,5-10,12-13H2,1H3,(H,21,22)
• InChIKey: OMPNPDAOABDPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(3-hydroxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[(3-hydroxyphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 3-{[5-(methoxyacetyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2436414
• LogD (pH = 7.4): -0.29258326
• Log P: 0.16060594
• 摩尔折射率: 103.1398 cm^3
• 极化性: 39.570267 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: 0.17
• LOG S: -2.78
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4