1-[1-(2-hydroxyacetyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 660603
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: N1(C(=O)CO)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C18H31N3O4/c22-13-17(23)21-9-5-15(6-10-21)20-7-3-14(4-8-20)18(24)19-12-16-2-1-11-25-16/h14-16,22H,1-13H2,(H,19,24)
• InChIKey: HTGVUGRHZGSHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-glycoloyl-N-(tetrahydrofuran-2-ylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.630202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7744317
• LogD (pH = 7.4): -3.317617
• Log P: -1.464945
• 摩尔折射率: 94.7681 cm^3
• 极化性: 36.997166 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -1.24
• LOG S: -2.03
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5