1-{1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 366240
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1n(ccn1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1nccn1CC)nc[nH]2
• InChI: InChI=1S/C19H28N6O/c1-3-17(26)25-9-5-15-18(22-14-21-15)19(25)6-10-23(11-7-19)13-16-20-8-12-24(16)4-2/h8,12,14H,3-7,9-11,13H2,1-2H3,(H,21,22)
• InChIKey: QGXBYSIDWQBXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[(1-ethylimidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.34998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5077016
• LogD (pH = 7.4): -0.073123954
• Log P: 0.05086964
• 摩尔折射率: 101.2595 cm^3
• 极化性: 38.686584 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.17
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4