ethyl 2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}acetate

• ChemBase编号: 576605
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(n(ccn1)C)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nccn1C
• InChI: InChI=1S/C14H23N3O2/c1-3-19-14(18)10-12-6-4-5-8-17(12)11-13-15-7-9-16(13)2/h7,9,12H,3-6,8,10-11H2,1-2H3
• InChIKey: IGVPTGQSFIINQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[(1-methylimidazol-2-yl)methyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[(1-methyl-1H-imidazol-2-yl)methyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4070775
• LogD (pH = 7.4): 0.9961603
• Log P: 1.2208463
• 摩尔折射率: 73.8931 cm^3
• 极化性: 28.884235 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: 1.67
• LOG S: -1.55
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6