1-{1'-[4-(hydroxymethyl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 604390
• 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)c1ccc(cc1)CO)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1)CO)nc[nH]2
• InChI: InChI=1S/C21H26N4O3/c1-2-18(27)25-10-7-17-19(23-14-22-17)21(25)8-11-24(12-9-21)20(28)16-5-3-15(13-26)4-6-16/h3-6,14,26H,2,7-13H2,1H3,(H,22,23)
• InChIKey: XXDYATKEKNBAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[4-(hydroxymethyl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[4-(hydroxymethyl)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: {4-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 12.348726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34961998
• LogD (pH = 7.4): 0.092840716
• Log P: 0.10493509
• 摩尔折射率: 106.4774 cm^3
• 极化性: 40.206905 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.87
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3