1-(oxolane-2-carbonyl)-N-(pentan-3-yl)-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 454464
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: C(=O)(N(CCc1ccccc1)C(CC)CC)C1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: CCC(N(C(=O)C1CCN(CC1)C(=O)C1CCCO1)CCc1ccccc1)CC
• InChI: InChI=1S/C24H36N2O3/c1-3-21(4-2)26(17-12-19-9-6-5-7-10-19)23(27)20-13-15-25(16-14-20)24(28)22-11-8-18-29-22/h5-7,9-10,20-22H,3-4,8,11-18H2,1-2H3
• InChIKey: VRJJQLAIRGCXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-N-(pentan-3-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(oxolane-2-carbonyl)-N-(pentan-3-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: N-(1-ethylpropyl)-N-(2-phenylethyl)-1-(tetrahydrofuran-2-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 19.953081
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.405776
• LogD (pH = 7.4): 3.4057782
• Log P: 3.4057782
• 摩尔折射率: 115.5795 cm^3
• 极化性: 45.126698 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.76
• LOG S: -4.48
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8