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

• ChemBase编号: 681779
• 分子式: C21H24ClFN4O
• 平均质量: 402.8928632
• 单一同位素质量: 402.16226731
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H24ClFN4O/c22-17-11-16(23)4-3-15(17)12-26-9-6-21(7-10-26)19-18(24-13-25-19)5-8-27(21)20(28)14-1-2-14/h3-4,11,13-14H,1-2,5-10,12H2,(H,24,25)
• InChIKey: RRDXOVVEXWOUSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.34998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3817452
• LogD (pH = 7.4): 2.111571
• Log P: 2.3416963
• 摩尔折射率: 107.1259 cm^3
• 极化性: 40.943993 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: 1.58
• LOG S: -3.49
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3