N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 497959
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCCC1)CCC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCN1CCCCC1=O
• InChI: InChI=1S/C20H28N2O3/c23-19(12-14-22-13-5-4-11-20(22)24)21-17-9-6-10-18(17)25-15-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-15H2,(H,21,23)/t17-,18-/m1/s1
• InChIKey: CUNOBBXLSWNEIB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.643135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8677627
• LogD (pH = 7.4): 1.8677628
• Log P: 1.8677628
• 摩尔折射率: 96.397 cm^3
• 极化性: 37.759224 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7