N-(1-cycloheptylpiperidin-3-yl)oxane-4-carboxamide

• ChemBase编号: 862388
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: N1(CC(NC(=O)C2CCOCC2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(C1CCOCC1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H32N2O2/c21-18(15-9-12-22-13-10-15)19-16-6-5-11-20(14-16)17-7-3-1-2-4-8-17/h15-17H,1-14H2,(H,19,21)
• InChIKey: IBJODXAVDVMMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)oxane-4-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)oxane-4-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.947114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0288479
• LogD (pH = 7.4): 0.29600132
• Log P: 2.3424418
• 摩尔折射率: 88.9588 cm^3
• 极化性: 35.121487 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.48
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3