2-(3-chloro-4-hydroxyphenyl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 328281
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)Cc1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H23ClN4O2/c1-23-7-4-15-18(22-12-21-15)19(23)5-8-24(9-6-19)17(26)11-13-2-3-16(25)14(20)10-13/h2-3,10,12,25H,4-9,11H2,1H3,(H,21,22)
• InChIKey: XDUXSXAWUFWYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 2-chloro-4-[2-(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 8.070487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52991855
• LogD (pH = 7.4): 0.76981765
• Log P: 0.78053904
• 摩尔折射率: 101.6005 cm^3
• 极化性: 38.857662 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.57
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2