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

• ChemBase编号: 364768
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(CNC1CCCCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNC1CCCCC1
• InChI: InChI=1S/C21H32N2O4/c1-26-18-11-6-8-16(19(18)27-2)14-23-13-7-12-21(25,20(23)24)15-22-17-9-4-3-5-10-17/h6,8,11,17,22,25H,3-5,7,9-10,12-15H2,1-2H3
• InChIKey: OFZRSANTFHSNDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.463226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0596641
• LogD (pH = 7.4): -0.1224655
• Log P: 2.137525
• 摩尔折射率: 104.4901 cm^3
• 极化性: 41.203384 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.71
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7