N-[(3-methyloxetan-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 492847
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC(C(=O)NCC2(COC2)C)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCC1(C)COC1
• InChI: InChI=1S/C20H28N2O3/c1-20(14-25-15-20)13-21-19(24)17-9-10-18(23)22(12-17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3,(H,21,24)
• InChIKey: UIVMGSNAJFOYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyloxetan-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(3-methyloxetan-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[(3-methyl-3-oxetanyl)methyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.692215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5641887
• LogD (pH = 7.4): 1.5641891
• Log P: 1.5641891
• 摩尔折射率: 96.7106 cm^3
• 极化性: 37.763134 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: 0.92
• LOG S: -2.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7