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

• ChemBase编号: 453054
• 分子式: C16H22ClNO4
• 平均质量: 327.80318
• 单一同位素质量: 327.12373587
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C16H22ClNO4/c1-3-22-15-5-4-11(8-13(15)17)10-18-7-6-12(19)9-14(18)16(20)21-2/h4-5,8,12,14,19H,3,6-7,9-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: UCYPNPMXOKOIMH-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-(3-chloro-4-ethoxybenzyl)-4-hydroxypiperidine-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): 1.682351
• LogD (pH = 7.4): 1.8687387
• Log P: 1.8717172
• 摩尔折射率: 84.9406 cm^3
• 极化性: 33.522537 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.38
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6