4-(1-ethyl-1H-imidazol-2-yl)-1-(2,4,5-trimethoxybenzoyl)piperidine

• ChemBase编号: 841022
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)N1CCC(CC1)c1nccn1CC)OC
• InChI: InChI=1S/C20H27N3O4/c1-5-22-11-8-21-19(22)14-6-9-23(10-7-14)20(24)15-12-17(26-3)18(27-4)13-16(15)25-2/h8,11-14H,5-7,9-10H2,1-4H3
• InChIKey: IJQNGCNRVCIXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-(2,4,5-trimethoxybenzoyl)piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-(2,4,5-trimethoxybenzoyl)piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-(2,4,5-trimethoxybenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9704989
• LogD (pH = 7.4): 1.6222044
• Log P: 1.6530054
• 摩尔折射率: 103.1564 cm^3
• 极化性: 39.23021 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.9
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6