methyl 3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 521358
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H25N3O3/c1-15-21-10-13-22(15)12-9-18-8-3-4-11-23(18)19(24)16-6-5-7-17(14-16)20(25)26-2/h5-7,10,13-14,18H,3-4,8-9,11-12H2,1-2H3
• InChIKey: UKLMMCZIOFOFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 3-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}benzoate
• 别名: methyl 3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• 极化性: 37.92272 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2619298
• LogD (pH = 7.4): 2.0298555
• Log P: 2.2747998
• 摩尔折射率: 100.0139 cm^3

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.16