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

• ChemBase编号: 779509
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: N1(C(=O)CN2C(=O)CCCC2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C18H31N3O4/c22-14-16-9-15(10-19-5-7-25-8-6-19)11-21(12-16)18(24)13-20-4-2-1-3-17(20)23/h15-16,22H,1-14H2/t15-,16+/m1/s1
• InChIKey: IRVXIQLMIFZBRN-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2880201
• LogD (pH = 7.4): -1.7561046
• Log P: -1.5126576
• 摩尔折射率: 95.0021 cm^3
• 极化性: 36.997166 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.04
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5