1-{1'-[(4-methyl-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: 857865
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1nc(c[nH]1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1[nH]cc(n1)C)nc[nH]2
• InChI: InChI=1S/C18H26N6O/c1-3-16(25)24-7-4-14-17(21-12-20-14)18(24)5-8-23(9-6-18)11-15-19-10-13(2)22-15/h10,12H,3-9,11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: JCTGOZKWBAHZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(4-methyl-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'-[(4-methyl-1H-imidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(4-methyl-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: 12.340594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9233795
• LogD (pH = 7.4): -0.4975959
• Log P: -0.3982442
• 摩尔折射率: 96.2057 cm^3
• 极化性: 36.85294 Å^3
• 极化表面积: 80.91 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: 0.12
• LOG S: -3.11
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3