1-[1'-(3-hydroxy-4-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 668149
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc(c(cc1)C)O)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)O)C)nc[nH]2
• InChI: InChI=1S/C21H26N4O3/c1-3-18(27)25-9-6-16-19(23-13-22-16)21(25)7-10-24(11-8-21)20(28)15-5-4-14(2)17(26)12-15/h4-5,12-13,26H,3,6-11H2,1-2H3,(H,22,23)
• InChIKey: SZCOASVZVRXYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-hydroxy-4-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(3-hydroxy-4-methylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 2-methyl-5-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 9.19776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62749934
• LogD (pH = 7.4): 1.063226
• Log P: 1.0821409
• 摩尔折射率: 106.6836 cm^3
• 极化性: 40.12362 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2
• 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: -2.08
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2