1-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 696029
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(C1CN(C2CCN(Cc3onc(c3)CC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CCc1noc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H34N4O2/c1-2-18-14-20(27-22-18)16-23-12-7-19(8-13-23)25-11-5-6-17(15-25)21(26)24-9-3-4-10-24/h14,17,19H,2-13,15-16H2,1H3
• InChIKey: VEXPVQYYUXZAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(3-ethylisoxazol-5-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8837302
• LogD (pH = 7.4): -1.2024909
• Log P: 1.3331263
• 摩尔折射率: 107.9742 cm^3
• 极化性: 41.45314 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.37
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5