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

• ChemBase编号: 392849
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1c(ccc(c1)O)OC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cc(O)ccc1OC)nc[nH]2
• InChI: InChI=1S/C21H28N4O4/c1-28-13-19(27)25-8-5-17-20(23-14-22-17)21(25)6-9-24(10-7-21)12-15-11-16(26)3-4-18(15)29-2/h3-4,11,14,26H,5-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: RSONYTUUYQSLCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(5-hydroxy-2-methoxyphenyl)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'-[(5-hydroxy-2-methoxyphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 4-methoxy-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: 9.833268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0344737
• LogD (pH = 7.4): -0.18383867
• Log P: 0.17979522
• 摩尔折射率: 109.603 cm^3
• 极化性: 42.101887 Å^3
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.85
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 5