5-cyclopropanecarbonyl-1'-[(3-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 472588
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H25FN4O/c22-17-3-1-2-15(12-17)13-25-10-7-21(8-11-25)19-18(23-14-24-19)6-9-26(21)20(27)16-4-5-16/h1-3,12,14,16H,4-11,13H2,(H,23,24)
• InChIKey: MXCTXBVSFUNCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(3-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(3-fluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(3-fluorobenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79872394
• LogD (pH = 7.4): 1.1526295
• Log P: 1.7376515
• 摩尔折射率: 102.3211 cm^3
• 极化性: 39.038517 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: 1.43
• LOG S: -3.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3