4-cyclobutaneamido-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)benzamide

• ChemBase编号: 479691
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)NC(=O)C1CCC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H31N3O3/c1-23-12-10-19(11-13-23)24(14-15-27-2)21(26)17-6-8-18(9-7-17)22-20(25)16-4-3-5-16/h6-9,16,19H,3-5,10-15H2,1-2H3,(H,22,25)
• InChIKey: YDHBSXIKDDVZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.455185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1175133
• LogD (pH = 7.4): 0.6419567
• Log P: 1.7131441
• 摩尔折射率: 108.2876 cm^3
• 极化性: 40.901634 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7