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

• ChemBase编号: 668319
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: N1(C(=O)c2c3c(ccc2)cccc3)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C18H19NO4/c1-23-18(22)16-11-13(20)9-10-19(16)17(21)15-8-4-6-12-5-2-3-7-14(12)15/h2-8,13,16,20H,9-11H2,1H3/t13-,16+/m0/s1
• InChIKey: BCBAXLWDNFXBNY-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(naphthalene-1-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(naphthalene-1-carbonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(1-naphthoyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.14631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4146082
• LogD (pH = 7.4): 1.4146082
• Log P: 1.4146082
• 摩尔折射率: 85.7033 cm^3
• 极化性: 34.20879 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.44
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3