N-{2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 752418
• 分子式: C14H27N3O5S
• 平均质量: 349.44628
• 单一同位素质量: 349.16714198
• SMILES: S(=O)(=O)(NCC(=O)N1C[C@@H](CN2CCOCC2)C[C@H](C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C14H27N3O5S/c1-23(20,21)15-7-14(19)17-9-12(6-13(10-17)11-18)8-16-2-4-22-5-3-16/h12-13,15,18H,2-11H2,1H3/t12-,13-/m1/s1
• InChIKey: YJCJTMMNHGZOGN-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(3R*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.971237
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.688203
• LogD (pH = 7.4): -3.1573074
• Log P: -2.9128666
• 摩尔折射率: 86.2101 cm^3
• 极化性: 34.539673 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.34
• LOG S: -1.06
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5