5-cyclopropanecarbonyl-1'-(4-fluoro-3-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 429079
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(c(cc1)F)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)C)F)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H25FN4O2/c1-14-12-16(4-5-17(14)23)20(28)26-10-7-22(8-11-26)19-18(24-13-25-19)6-9-27(22)21(29)15-2-3-15/h4-5,12-13,15H,2-3,6-11H2,1H3,(H,24,25)
• InChIKey: VIJYWFWDLTZCTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1531149
• LogD (pH = 7.4): 1.5955743
• Log P: 1.6076685
• 摩尔折射率: 107.6914 cm^3
• 极化性: 40.313793 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.12
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2