methyl (2R,4S)-4-hydroxy-1-(isoquinoline-5-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 754092
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C17H18N2O4/c1-23-17(22)15-9-12(20)6-8-19(15)16(21)14-4-2-3-11-10-18-7-5-13(11)14/h2-5,7,10,12,15,20H,6,8-9H2,1H3/t12-,15+/m0/s1
• InChIKey: VEFPJUYNXMZBGD-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(isoquinoline-5-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(isoquinoline-5-carbonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(isoquinolin-5-ylcarbonyl)piperidine-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): 0.18193111
• LogD (pH = 7.4): 0.19674288
• Log P: 0.19693582
• 摩尔折射率: 83.5464 cm^3
• 极化性: 33.322605 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: -0.09
• LOG S: -2.73
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3