2-{2-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethoxy}acetamide

• ChemBase编号: 859510
• 分子式: C15H27N3O5
• 平均质量: 329.39198
• 单一同位素质量: 329.19507098
• SMILES: N1(C(=O)COCC(=O)N)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)COCC(=O)N
• InChI: InChI=1S/C15H27N3O5/c16-14(20)10-23-11-15(21)18-7-12(5-13(8-18)9-19)6-17-1-3-22-4-2-17/h12-13,19H,1-11H2,(H2,16,20)/t12-,13+/m1/s1
• InChIKey: BROUOPBOHZQDGH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethoxy}acetamide
• IUPAC传统名: 2-{2-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethoxy}acetamide
• 别名: 2-{2-[(3S*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethoxy}acetamide

理论计算性质

JChem

• Log P: -2.805703
• 摩尔折射率: 84.1658 cm^3
• 极化性: 32.95177 Å^3
• 极化表面积: 105.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.216528
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.581065
• LogD (pH = 7.4): -3.0491498

Provided by Chembridge

• Log P: -2.36
• LOG S: -0.9
• 极化表面积: 105.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2