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

• ChemBase编号: 736575
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C21H28N4O3/c1-16(27)25-8-5-19-20(23-15-22-19)21(25)6-9-24(10-7-21)14-17-3-2-4-18(13-17)28-12-11-26/h2-4,13,15,26H,5-12,14H2,1H3,(H,22,23)
• InChIKey: PYOVGUUGNMESPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[3-(2-hydroxyethoxy)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 1-(1'-{[3-(2-hydroxyethoxy)phenyl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 2-{3-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 12.349241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8520448
• LogD (pH = 7.4): -0.86565024
• Log P: -0.03261993
• 摩尔折射率: 107.461 cm^3
• 极化性: 41.407562 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.27
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5