methyl (2R,4S)-4-hydroxy-1-[(4-methoxynaphthalen-1-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 600492
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C19H23NO4/c1-23-18-8-7-13(15-5-3-4-6-16(15)18)12-20-10-9-14(21)11-17(20)19(22)24-2/h3-8,14,17,21H,9-12H2,1-2H3/t14-,17+/m0/s1
• InChIKey: OPZKLUSZYWYVGB-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[(4-methoxynaphthalen-1-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[(4-methoxynaphthalen-1-yl)methyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(4-methoxy-1-naphthyl)methyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68700516
• LogD (pH = 7.4): 1.8233056
• Log P: 1.9003413
• 摩尔折射率: 91.8374 cm^3
• 极化性: 37.26349 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.42
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5