ethyl 2-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 388405
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(CC(=O)OCC)CCCC1)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H25N3O2/c1-2-24-19(23)13-18-5-3-4-11-21(18)14-16-6-8-17(9-7-16)22-12-10-20-15-22/h6-10,12,15,18H,2-5,11,13-14H2,1H3
• InChIKey: GBEKCHPROBFHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-2-yl)acetate
• 别名: ethyl {1-[4-(1H-imidazol-1-yl)benzyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8477665
• LogD (pH = 7.4): 1.1768078
• Log P: 2.8056383
• 摩尔折射率: 104.663 cm^3
• 极化性: 37.393215 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.11
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7