1-[1'-(1-ethylpiperidine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 463432
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1CN(CCC1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CCCN(C1)CC)nc[nH]2
• InChI: InChI=1S/C21H33N5O3/c1-3-24-9-4-5-16(13-24)20(28)25-11-7-21(8-12-25)19-17(22-15-23-19)6-10-26(21)18(27)14-29-2/h15-16H,3-14H2,1-2H3,(H,22,23)
• InChIKey: SABCWRJALMNBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-ethylpiperidine-3-carbonyl)-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'-(1-ethylpiperidine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(1-ethylpiperidin-3-yl)carbonyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.642739
• LogD (pH = 7.4): -2.7827902
• Log P: -0.85720575
• 摩尔折射率: 111.1384 cm^3
• 极化性: 42.764744 Å^3
• 极化表面积: 81.77 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: 1
• Log P: 0.51
• LOG S: -2.58
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4