1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 505826
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H33N3O4/c1-4-22-11-13-23(14-12-22)16-21(26)9-6-10-24(20(21)25)15-17-7-5-8-18(27-2)19(17)28-3/h5,7-8,26H,4,6,9-16H2,1-3H3
• InChIKey: BDOJPUCKZKFQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.66
• LOG S: -2.62
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6

JChem

• LogD (pH = 5.5): -2.0269737
• LogD (pH = 7.4): -0.29376274
• Log P: 0.9252301
• 摩尔折射率: 109.5693 cm^3
• 极化性: 42.731747 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.441744
• 质子受体: 6
• 质子供体: 1