1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 320676
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC(Cn2cncc2)CCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCCC(C2)Cn2cncc2)cc(c1OC)OC
• InChI: InChI=1S/C20H27N3O4/c1-25-17-9-16(10-18(26-2)20(17)27-3)11-19(24)23-7-4-5-15(13-23)12-22-8-6-21-14-22/h6,8-10,14-15H,4-5,7,11-13H2,1-3H3
• InChIKey: LOQRXEXYVYIQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 3-(1H-imidazol-1-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6630465
• LogD (pH = 7.4): 1.1272577
• Log P: 1.1956358
• 摩尔折射率: 102.4625 cm^3
• 极化性: 39.52098 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.93
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7