N-(1-cycloheptylpiperidin-3-yl)cyclobutanecarboxamide

• ChemBase编号: 571542
• 分子式: C17H30N2O
• 平均质量: 278.4329
• 单一同位素质量: 278.23581359
• SMILES: N1(CC(NC(=O)C2CCC2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C17H30N2O/c20-17(14-7-5-8-14)18-15-9-6-12-19(13-15)16-10-3-1-2-4-11-16/h14-16H,1-13H2,(H,18,20)
• InChIKey: HYFYLLCFGPZXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)cyclobutanecarboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)cyclobutanecarboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)cyclobutanecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.39
• LOG S: -2.92
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2

JChem

• LogD (pH = 5.5): -0.22548884
• LogD (pH = 7.4): 1.0993602
• Log P: 3.1458008
• 摩尔折射率: 82.2083 cm^3
• 极化性: 32.59192 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.07073
• 质子受体: 2
• 质子供体: 1