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

• ChemBase编号: 487724
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(CNC1CCCCCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNC1CCCCCC1
• InChI: InChI=1S/C22H34N2O4/c1-27-19-12-7-9-17(20(19)28-2)15-24-14-8-13-22(26,21(24)25)16-23-18-10-5-3-4-6-11-18/h7,9,12,18,23,26H,3-6,8,10-11,13-16H2,1-2H3
• InChIKey: YILDLYNMXHTJBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.466637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62382823
• LogD (pH = 7.4): 0.23533039
• Log P: 2.5820937
• 摩尔折射率: 109.0911 cm^3
• 极化性: 43.042988 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: 2.63
• LOG S: -4.29
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7