4-chloro-2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol

• ChemBase编号: 534945
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cc(Cl)ccc1O)nc[nH]2
• InChI: InChI=1S/C19H23ClN4O2/c1-2-24-8-5-15-17(22-12-21-15)19(24)6-9-23(10-7-19)18(26)14-11-13(20)3-4-16(14)25/h3-4,11-12,25H,2,5-10H2,1H3,(H,21,22)
• InChIKey: NOFWVSOHDPIOMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.969915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32206035
• LogD (pH = 7.4): 1.6148282
• Log P: 1.5956001
• 摩尔折射率: 102.2977 cm^3
• 极化性: 38.62607 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: 2.29
• LOG S: -3.31
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2