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

• ChemBase编号: 610105
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(CNC1CCCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNC1CCCC1
• InChI: InChI=1S/C20H30N2O4/c1-25-17-10-5-7-15(18(17)26-2)13-22-12-6-11-20(24,19(22)23)14-21-16-8-3-4-9-16/h5,7,10,16,21,24H,3-4,6,8-9,11-14H2,1-2H3
• InChIKey: VBRMISUYXKCUME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.460577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4939368
• LogD (pH = 7.4): -0.48146316
• Log P: 1.6929564
• 摩尔折射率: 99.8891 cm^3
• 极化性: 39.364388 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: 1.51
• LOG S: -3.13
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7