methyl (2R,4S)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)piperidine-2-carboxylate

• ChemBase编号: 453035
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C16H21NO5/c1-10-8-11(4-5-14(10)21-2)15(19)17-7-6-12(18)9-13(17)16(20)22-3/h4-5,8,12-13,18H,6-7,9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: KXUKKTRAWPUHKN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)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): 0.7808815
• LogD (pH = 7.4): 0.7808816
• Log P: 0.7808816
• 摩尔折射率: 80.7575 cm^3
• 极化性: 31.048897 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.0
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4