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

• ChemBase编号: 795192
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(oc(c(c1)C)C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C21H35N3O3/c1-16-13-20(27-17(16)2)15-23-10-6-19(7-11-23)24-9-4-5-18(14-24)21(25)22-8-12-26-3/h13,18-19H,4-12,14-15H2,1-3H3,(H,22,25)
• InChIKey: JMMUEWQMEDPRNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.802773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4637387
• LogD (pH = 7.4): -1.4068799
• Log P: 1.3134542
• 摩尔折射率: 108.6239 cm^3
• 极化性: 41.84027 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: 1.85
• LOG S: -3.53
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7