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

• ChemBase编号: 581916
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)CC1CN(CCC1)CC
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CC1CCCN(C1)CC)nc[nH]2
• InChI: InChI=1S/C21H35N5O2/c1-3-24-9-4-5-17(13-24)14-25-11-7-21(8-12-25)20-18(22-16-23-20)6-10-26(21)19(27)15-28-2/h16-17H,3-15H2,1-2H3,(H,22,23)
• InChIKey: MMSSEUILCONQPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.351417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.861649
• LogD (pH = 7.4): -2.9946551
• Log P: -0.19766976
• 摩尔折射率: 111.4652 cm^3
• 极化性: 43.05628 Å^3
• 极化表面积: 64.7 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: 1
• Log P: 0.83
• LOG S: -2.75
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5