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

• ChemBase编号: 441518
• 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(Cc2occc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H31N3O3/c1-24-13-8-20-19(23)16-4-2-9-22(14-16)17-6-10-21(11-7-17)15-18-5-3-12-25-18/h3,5,12,16-17H,2,4,6-11,13-15H2,1H3,(H,20,23)
• InChIKey: LORSVVUKJXMEJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.782072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.001564
• LogD (pH = 7.4): -2.0683916
• Log P: 0.6004714
• 摩尔折射率: 98.433 cm^3
• 极化性: 38.314266 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