N-benzyl-1-[1-(2-hydroxyacetyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 758104
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(C(=O)CO)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c24-15-19(25)22-11-8-18(9-12-22)23-10-4-7-17(14-23)20(26)21-13-16-5-2-1-3-6-16/h1-3,5-6,17-18,24H,4,7-15H2,(H,21,26)
• InChIKey: PFTFSSBEIAPFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[1-(2-hydroxyacetyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-[1-(2-hydroxyacetyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-benzyl-1'-glycoloyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -3.3960319
• LogD (pH = 7.4): -2.1355166
• Log P: -0.0031534412
• 摩尔折射率: 100.972 cm^3
• 极化性: 39.21712 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.628374
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 0.59
• LOG S: -2.33
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4