1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 709932
• 分子式: C19H30N2O5
• 平均质量: 366.4519
• 单一同位素质量: 366.21547207
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC(CN(C)C)(O)CCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCCC(C2)(O)CN(C)C)cc(c1OC)OC
• InChI: InChI=1S/C19H30N2O5/c1-20(2)12-19(23)7-6-8-21(13-19)17(22)11-14-9-15(24-3)18(26-5)16(10-14)25-4/h9-10,23H,6-8,11-13H2,1-5H3
• InChIKey: AKVCDUQKVXRRJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 3-[(dimethylamino)methyl]-1-[(3,4,5-trimethoxyphenyl)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.023269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.700774
• LogD (pH = 7.4): -1.1037927
• Log P: 0.4962656
• 摩尔折射率: 99.783 cm^3
• 极化性: 38.94606 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.21
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7