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

• ChemBase编号: 855593
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCCCCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCCCCC1
• InChI: InChI=1S/C21H32N2O4/c1-26-18-10-7-9-17(19(18)27-2)15-23-14-8-11-21(25,20(23)24)16-22-12-5-3-4-6-13-22/h7,9-10,25H,3-6,8,11-16H2,1-2H3
• InChIKey: MTBVVJZJQNSFBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4313879
• LogD (pH = 7.4): -0.426985
• Log P: 2.0162373
• 摩尔折射率: 105.5136 cm^3
• 极化性: 41.203384 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: 2.62
• LOG S: -4.18
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6