methyl (2R,4S)-1-(2,8-dimethylquinoline-3-carbonyl)-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 425645
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)c2c(nc3c(c2)cccc3C)C)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C19H22N2O4/c1-11-5-4-6-13-9-15(12(2)20-17(11)13)18(23)21-8-7-14(22)10-16(21)19(24)25-3/h4-6,9,14,16,22H,7-8,10H2,1-3H3/t14-,16+/m0/s1
• InChIKey: LVYPZOGVNOTJBQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-(2,8-dimethylquinoline-3-carbonyl)-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-(2,8-dimethylquinoline-3-carbonyl)-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(2,8-dimethylquinolin-3-yl)carbonyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.14631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2159257
• LogD (pH = 7.4): 1.227429
• Log P: 1.2275777
• 摩尔折射率: 92.8071 cm^3
• 极化性: 36.852833 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.74
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3