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

• ChemBase编号: 833373
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H33N3O3/c1-16-5-6-19(26-16)15-22-11-7-18(8-12-22)23-10-3-4-17(14-23)20(24)21-9-13-25-2/h5-6,17-18H,3-4,7-15H2,1-2H3,(H,21,24)
• InChIKey: QUHXARORXUDEGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.800991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9105823
• LogD (pH = 7.4): -1.9035567
• Log P: 0.80003273
• 摩尔折射率: 103.5827 cm^3
• 极化性: 40.07834 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: 1.39
• LOG S: -3.04
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7