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

• ChemBase编号: 329499
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(s1)C)nc[nH]2
• InChI: InChI=1S/C18H24N4OS/c1-13-3-4-15(24-13)11-21-9-6-18(7-10-21)17-16(19-12-20-17)5-8-22(18)14(2)23/h3-4,12H,5-11H2,1-2H3,(H,19,20)
• InChIKey: LJZQRRXZCAWZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(5-methylthiophen-2-yl)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'-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-acetyl-1'-[(5-methyl-2-thienyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8223301
• LogD (pH = 7.4): 0.12002865
• Log P: 1.3738955
• 摩尔折射率: 96.6517 cm^3
• 极化性: 36.84295 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.69
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2