1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 705991
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: c1(onc(c1)CC)CN1C(CCN2CCCC2)CCCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C17H29N3O/c1-2-15-13-17(21-18-15)14-20-11-4-3-7-16(20)8-12-19-9-5-6-10-19/h13,16H,2-12,14H2,1H3
• InChIKey: YTAMBMBUOZUICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[(3-ethyl-5-isoxazolyl)methyl]-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4845102
• LogD (pH = 7.4): -0.16203305
• Log P: 2.42563
• 摩尔折射率: 87.3763 cm^3
• 极化性: 33.60522 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.37
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6