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

• ChemBase编号: 726832
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2cocc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C19H31N3O3/c1-24-12-7-20-19(23)17-3-2-8-22(14-17)18-4-9-21(10-5-18)13-16-6-11-25-15-16/h6,11,15,17-18H,2-5,7-10,12-14H2,1H3,(H,20,23)
• InChIKey: OJPRQKGARMIWBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.826302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8846946
• LogD (pH = 7.4): -2.0135546
• Log P: 0.6804703
• 摩尔折射率: 98.5555 cm^3
• 极化性: 38.313507 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.54
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7