methyl N-{[(3S,4S)-3-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]methyl}carbamate

• ChemBase编号: 734921
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: N1(C[C@H]([C@H](CNC(=O)OC)CC1)O)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COC(=O)NC[C@@H]1CCN(C[C@H]1O)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C16H24N2O5/c1-22-15-4-3-11(7-13(15)19)9-18-6-5-12(14(20)10-18)8-17-16(21)23-2/h3-4,7,12,14,19-20H,5-6,8-10H2,1-2H3,(H,17,21)/t12-,14+/m0/s1
• InChIKey: CEZAVJJOHQEOQO-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(3S,4S)-3-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(3S,4S)-3-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]methyl}carbamate
• 别名: methyl {[(3S*,4S*)-3-hydroxy-1-(3-hydroxy-4-methoxybenzyl)piperidin-4-yl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 9.855489
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5784657
• LogD (pH = 7.4): 0.10163659
• Log P: 0.5299754
• 摩尔折射率: 85.5747 cm^3
• 极化性: 33.386284 Å^3
• 极化表面积: 91.26 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: 6
• 质子供体: 3
• Log P: 0.06
• LOG S: -1.92
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 6