1-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 717592
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(C(=O)CCc2occc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCc1ccco1
• InChI: InChI=1S/C21H33N3O4/c1-27-15-10-22-21(26)17-4-2-11-24(16-17)18-8-12-23(13-9-18)20(25)7-6-19-5-3-14-28-19/h3,5,14,17-18H,2,4,6-13,15-16H2,1H3,(H,22,26)
• InChIKey: BTTKVDJCEAKFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[3-(2-furyl)propanoyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1630921
• LogD (pH = 7.4): -1.8899801
• Log P: 0.22589365
• 摩尔折射率: 107.5685 cm^3
• 极化性: 41.701412 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.13
• LOG S: -3.02
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8