1'-[(2-fluoro-4-methoxyphenyl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 658110
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1c(cc(cc1)OC)F)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1ccc(cc1F)OC)nc[nH]2
• InChI: InChI=1S/C21H29FN4O/c1-3-9-26-10-6-19-20(24-15-23-19)21(26)7-11-25(12-8-21)14-16-4-5-17(27-2)13-18(16)22/h4-5,13,15H,3,6-12,14H2,1-2H3,(H,23,24)
• InChIKey: ZKPBZYUJXCJOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2-fluoro-4-methoxyphenyl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(2-fluoro-4-methoxyphenyl)methyl]-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2-fluoro-4-methoxybenzyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2362944
• LogD (pH = 7.4): 1.4666759
• Log P: 2.45262
• 摩尔折射率: 106.3865 cm^3
• 极化性: 40.672867 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.08
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5