1-[1'-(4-chloro-3-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 573372
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1cc(c(cc1)Cl)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)C)Cl)nc[nH]2
• InChI: InChI=1S/C20H23ClN4O2/c1-13-11-15(3-4-16(13)21)19(27)24-9-6-20(7-10-24)18-17(22-12-23-18)5-8-25(20)14(2)26/h3-4,11-12H,5-10H2,1-2H3,(H,22,23)
• InChIKey: HBDKVPRPLVAQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-chloro-3-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(4-chloro-3-methylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-(4-chloro-3-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83465827
• LogD (pH = 7.4): 1.2771206
• Log P: 1.2892151
• 摩尔折射率: 104.8806 cm^3
• 极化性: 39.55921 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.2
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1