N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]oxolane-3-carboxamide

• ChemBase编号: 318567
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(CCC(CC1)CCNC(=O)C1COCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCOC1)NCCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H30N2O2/c20-17(15-8-12-21-13-15)18-9-5-14-6-10-19(11-7-14)16-3-1-2-4-16/h14-16H,1-13H2,(H,18,20)
• InChIKey: ANGVZBRZKVTLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]oxolane-3-carboxamide
• IUPAC传统名: N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]oxolane-3-carboxamide
• 别名: N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.050087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9478256
• LogD (pH = 7.4): -1.3070537
• Log P: 1.534456
• 摩尔折射率: 84.7186 cm^3
• 极化性: 33.28011 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5