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

• ChemBase编号: 790025
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(ncc1)C)CCC1N(Cc2ccc(C(=O)OC)cc2)CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H27N3O2/c1-16-21-11-14-22(16)13-10-19-5-3-4-12-23(19)15-17-6-8-18(9-7-17)20(24)25-2/h6-9,11,14,19H,3-5,10,12-13,15H2,1-2H3
• InChIKey: HTBMGOKWGLPRQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0890796
• LogD (pH = 7.4): 1.1217017
• Log P: 2.918204
• 摩尔折射率: 99.6848 cm^3
• 极化性: 38.36513 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: 2.64
• LOG S: -2.94
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7