1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 454772
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)CCc2c(OC)cccc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C21H32N2O4/c1-26-20-5-3-2-4-19(20)6-7-21(25)23-14-17(12-18(15-23)16-24)13-22-8-10-27-11-9-22/h2-5,17-18,24H,6-16H2,1H3/t17-,18-/m1/s1
• InChIKey: GTUXPWNPZIHJDO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: [(3R*,5R*)-1-[3-(2-methoxyphenyl)propanoyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95674783
• LogD (pH = 7.4): 0.5751681
• Log P: 0.81861514
• 摩尔折射率: 105.5917 cm^3
• 极化性: 41.220337 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -3.09
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7