methyl (2R,4S)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 674124
• 分子式: C14H18ClNO3
• 平均质量: 283.75062
• 单一同位素质量: 283.09752112
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cccc(c1)Cl
• InChI: InChI=1S/C14H18ClNO3/c1-19-14(18)13-8-12(17)5-6-16(13)9-10-3-2-4-11(15)7-10/h2-4,7,12-13,17H,5-6,8-9H2,1H3/t12-,13+/m0/s1
• InChIKey: RBFJOVNHHGXHAS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-(3-chlorobenzyl)-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3310412
• LogD (pH = 7.4): 1.6660903
• Log P: 1.6725805
• 摩尔折射率: 73.7288 cm^3
• 极化性: 29.128363 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.76
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4