2-(3-fluorophenyl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one

• ChemBase编号: 519444
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)Cc1cc(F)ccc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)Cc1cccc(c1)F)nc[nH]2)C
• InChI: InChI=1S/C22H29FN4O/c1-16(2)14-27-9-6-19-21(25-15-24-19)22(27)7-10-26(11-8-22)20(28)13-17-4-3-5-18(23)12-17/h3-5,12,15-16H,6-11,13-14H2,1-2H3,(H,24,25)
• InChIKey: XJWZVVVLAASFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
• 别名: 1'-[(3-fluorophenyl)acetyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24191003
• LogD (pH = 7.4): 1.32729
• Log P: 2.312025
• 摩尔折射率: 108.7754 cm^3
• 极化性: 41.525826 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.62
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4