1-(methoxymethyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 330628
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: C1(C(=O)NCCC2CN(CCC2)C)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCC1CCCN(C1)C
• InChI: InChI=1S/C15H28N2O2/c1-17-10-3-5-13(11-17)6-9-16-14(18)15(12-19-2)7-4-8-15/h13H,3-12H2,1-2H3,(H,16,18)
• InChIKey: ZBOWUFHWBFRXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.046219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0904844
• LogD (pH = 7.4): -0.7331666
• Log P: 1.2680978
• 摩尔折射率: 77.2598 cm^3
• 极化性: 30.32565 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6