methyl 3-[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]propanoate

• ChemBase编号: 343480
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(C2CN(CCC2)CC)n(ccn1)CCC(=O)OC
• Canonical SMILES: CCN1CCCC(C1)c1nccn1CCC(=O)OC
• InChI: InChI=1S/C14H23N3O2/c1-3-16-8-4-5-12(11-16)14-15-7-10-17(14)9-6-13(18)19-2/h7,10,12H,3-6,8-9,11H2,1-2H3
• InChIKey: ZLXYPJHGVMPTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]propanoate
• IUPAC传统名: methyl 3-[2-(1-ethylpiperidin-3-yl)imidazol-1-yl]propanoate
• 别名: methyl 3-[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4662328
• LogD (pH = 7.4): -0.5123429
• Log P: 1.0617479
• 摩尔折射率: 74.2242 cm^3
• 极化性: 28.887405 Å^3
• 极化表面积: 47.36 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: 1.31
• LOG S: -1.25
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6