1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[1-(propan-2-yl)cyclopropyl]amino}methyl)piperidin-2-one

• ChemBase编号: 594280
• 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(CNC1(CC1)C(C)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNC1(CC1)C(C)C
• InChI: InChI=1S/C21H32N2O4/c1-15(2)20(10-11-20)22-14-21(25)9-6-12-23(19(21)24)13-16-7-5-8-17(26-3)18(16)27-4/h5,7-8,15,22,25H,6,9-14H2,1-4H3
• InChIKey: FBWNNHWJFADLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[1-(propan-2-yl)cyclopropyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(1-isopropylcyclopropyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[(1-isopropylcyclopropyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.455978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1849037
• LogD (pH = 7.4): -0.0135601275
• Log P: 1.971891
• 摩尔折射率: 104.3209 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.48
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8