5-cyclopropanecarbonyl-1'-[(2,3,5-trifluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 660668
• 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(Cc1c(c(cc(c1)F)F)F)CC2
• Canonical SMILES: Fc1cc(CN2CCC3(CC2)N(CCc2c3nc[nH]2)C(=O)C2CC2)c(c(c1)F)F
• InChI: InChI=1S/C21H23F3N4O/c22-15-9-14(18(24)16(23)10-15)11-27-7-4-21(5-8-27)19-17(25-12-26-19)3-6-28(21)20(29)13-1-2-13/h9-10,12-13H,1-8,11H2,(H,25,26)
• InChIKey: GTBNSIYSSLETEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(2,3,5-trifluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(2,3,5-trifluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(2,3,5-trifluorobenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.3499775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5710205
• LogD (pH = 7.4): 1.938028
• Log P: 2.0230553
• 摩尔折射率: 102.7539 cm^3
• 极化性: 38.492313 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: 1.55
• LOG S: -3.47
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3