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

• ChemBase编号: 757968
• 分子式: C21H23F3N4O
• 平均质量: 404.4287296
• 单一同位素质量: 404.18239604
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cc(c(c(c1)F)F)F)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cc(F)c(c(c1)F)F)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H23F3N4O/c22-15-9-13(10-16(23)18(15)24)11-27-7-4-21(5-8-27)19-17(25-12-26-19)3-6-28(21)20(29)14-1-2-14/h9-10,12,14H,1-8,11H2,(H,25,26)
• InChIKey: IXFFMGYSYVCULX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.33
• 极化表面积: 52.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.349978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40533182
• LogD (pH = 7.4): 1.9042583
• Log P: 2.0230553
• 摩尔折射率: 102.7539 cm^3
• 极化性: 38.489998 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3