N-(2-methoxyethyl)-1-[1-(4-methylpent-3-en-1-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 479444
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(CC1)CCC=C(C)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)CCC=C(C)C
• InChI: InChI=1S/C20H37N3O2/c1-17(2)6-4-11-22-13-8-19(9-14-22)23-12-5-7-18(16-23)20(24)21-10-15-25-3/h6,18-19H,4-5,7-16H2,1-3H3,(H,21,24)
• InChIKey: LDKHMQNPRUJHST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.875391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1815677
• LogD (pH = 7.4): -1.7809087
• Log P: 1.4656589
• 摩尔折射率: 105.3027 cm^3
• 极化性: 40.822556 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.47
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8