1-(furan-2-ylmethyl)-N-(2-hydroxy-3-phenoxypropyl)piperidine-4-carboxamide

• ChemBase编号: 711517
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(NCC(COc1ccccc1)O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: OC(COc1ccccc1)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H26N2O4/c23-17(15-26-18-5-2-1-3-6-18)13-21-20(24)16-8-10-22(11-9-16)14-19-7-4-12-25-19/h1-7,12,16-17,23H,8-11,13-15H2,(H,21,24)
• InChIKey: JXLWIQDXMFAKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(2-hydroxy-3-phenoxypropyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(2-hydroxy-3-phenoxypropyl)piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-(2-hydroxy-3-phenoxypropyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.038601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2529333
• LogD (pH = 7.4): 0.51792425
• Log P: 1.478448
• 摩尔折射率: 98.6071 cm^3
• 极化性: 38.51022 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.32
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8