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

• ChemBase编号: 794628
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(CNC1CC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNC1CC1
• InChI: InChI=1S/C18H26N2O4/c1-23-15-6-3-5-13(16(15)24-2)11-20-10-4-9-18(22,17(20)21)12-19-14-7-8-14/h3,5-6,14,19,22H,4,7-12H2,1-2H3
• InChIKey: QHLXHYNLTKURDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2417927
• LogD (pH = 7.4): -0.7823125
• Log P: 0.8038192
• 摩尔折射率: 90.6871 cm^3
• 极化性: 35.688534 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: 0.38
• LOG S: -1.96
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7