1'-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 508721
• 分子式: C21H25FN6
• 平均质量: 380.4618032
• 单一同位素质量: 380.21247305
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1c(n[nH]c1)c1cc(F)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H25FN6/c1-27-8-5-18-20(24-14-23-18)21(27)6-9-28(10-7-21)13-16-12-25-26-19(16)15-3-2-4-17(22)11-15/h2-4,11-12,14H,5-10,13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: GRKHVRFKERFGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.940877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8687491
• LogD (pH = 7.4): 0.95764065
• Log P: 2.0682206
• 摩尔折射率: 109.1023 cm^3
• 极化性: 42.227695 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.24
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3