1'-[3-(difluoromethoxy)benzoyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 817434
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc(OC(F)F)ccc1)CC2
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1)F
• InChI: InChI=1S/C19H22F2N4O2/c1-24-8-5-15-16(23-12-22-15)19(24)6-9-25(10-7-19)17(26)13-3-2-4-14(11-13)27-18(20)21/h2-4,11-12,18H,5-10H2,1H3,(H,22,23)
• InChIKey: MHPUOUOMYXDPCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.015278974
• LogD (pH = 7.4): 1.3785455
• Log P: 1.7139417
• 摩尔折射率: 97.2355 cm^3
• 极化性: 36.308758 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.35
• LOG S: -3.1
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3