1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 781442
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C21H35N3O3/c1-3-19-6-7-20(27-19)16-23-12-8-18(9-13-23)24-11-4-5-17(15-24)21(25)22-10-14-26-2/h6-7,17-18H,3-5,8-16H2,1-2H3,(H,22,25)
• InChIKey: URTWBVGMOMUJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(5-ethyl-2-furyl)methyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.799563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3272302
• LogD (pH = 7.4): -1.3675258
• Log P: 1.3225551
• 摩尔折射率: 108.1067 cm^3
• 极化性: 41.91757 Å^3
• 极化表面积: 57.95 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: 1.92
• LOG S: -3.59
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 8