5-[3-(benzyloxy)azetidine-1-carbonyl]-1-cyclopentylpiperidin-2-one

• ChemBase编号: 581904
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2CN(C(=O)CC2)C2CCCC2)CC(C1)OCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-20-11-10-17(12-23(20)18-8-4-5-9-18)21(25)22-13-19(14-22)26-15-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2
• InChIKey: VXWHIUPETHZMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(benzyloxy)azetidine-1-carbonyl]-1-cyclopentylpiperidin-2-one
• IUPAC传统名: 5-[3-(benzyloxy)azetidine-1-carbonyl]-1-cyclopentylpiperidin-2-one
• 别名: 5-{[3-(benzyloxy)-1-azetidinyl]carbonyl}-1-cyclopentyl-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0281382
• LogD (pH = 7.4): 2.0281386
• Log P: 2.0281386
• 摩尔折射率: 99.2276 cm^3
• 极化性: 38.873367 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.4
• LOG S: -3.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5