1'-(3,4-difluorobenzoyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 375893
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc(c(cc1)F)F)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)F)F)nc[nH]2
• InChI: InChI=1S/C20H24F2N4O/c1-2-8-26-9-5-17-18(24-13-23-17)20(26)6-10-25(11-7-20)19(27)14-3-4-15(21)16(22)12-14/h3-4,12-13H,2,5-11H2,1H3,(H,23,24)
• InChIKey: XNTBWUAJLXPFMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13502236
• LogD (pH = 7.4): 1.4106379
• Log P: 2.1095889
• 摩尔折射率: 100.4688 cm^3
• 极化性: 37.347294 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: 2.05
• LOG S: -3.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3