2-(2,3-dimethoxyphenyl)-1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 865721
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)Cc2c(c(OC)ccc2)OC)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C18H27NO4/c1-4-18(13-20)9-6-10-19(12-18)16(21)11-14-7-5-8-15(22-2)17(14)23-3/h5,7-8,20H,4,6,9-13H2,1-3H3
• InChIKey: OMNFWILAZXYEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: {1-[(2,3-dimethoxyphenyl)acetyl]-3-ethyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0709305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6931983
• LogD (pH = 7.4): 1.6931984
• Log P: 1.6931984
• 摩尔折射率: 89.295 cm^3
• 极化性: 34.883507 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.29
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6