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

• ChemBase编号: 567922
• 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)CCN(C(=O)CCc1sccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CCc1cccs1
• InChI: InChI=1S/C18H24N4OS/c1-21-9-6-15-17(20-13-19-15)18(21)7-10-22(11-8-18)16(23)5-4-14-3-2-12-24-14/h2-3,12-13H,4-11H2,1H3,(H,19,20)
• InChIKey: ZFZXIWXPSWVZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 5-methyl-1'-[3-(2-thienyl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47473535
• LogD (pH = 7.4): 0.93128586
• Log P: 1.2824701
• 摩尔折射率: 96.4597 cm^3
• 极化性: 36.846844 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3