3-(azocan-1-ylmethyl)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 857832
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCCCCCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCCCCCC1
• InChI: InChI=1S/C22H34N2O4/c1-27-19-11-8-10-18(20(19)28-2)16-24-15-9-12-22(26,21(24)25)17-23-13-6-4-3-5-7-14-23/h8,10-11,26H,3-7,9,12-17H2,1-2H3
• InChIKey: FDZYOEPOVYSVJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.475043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0079758
• LogD (pH = 7.4): -0.18437442
• Log P: 2.4608061
• 摩尔折射率: 110.1146 cm^3
• 极化性: 43.042988 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 3.19
• LOG S: -4.77
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6