1-(methoxymethyl)-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 549351
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(C(=O)NCC2CN(CCc3ccccc3)CCC2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-25-17-21(11-6-12-21)20(24)22-15-19-9-5-13-23(16-19)14-10-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3,(H,22,24)
• InChIKey: SZEKQHWPXISLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.962907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42967936
• LogD (pH = 7.4): 1.0298213
• Log P: 2.87822
• 摩尔折射率: 101.9276 cm^3
• 极化性: 39.849644 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.69
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8