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

• ChemBase编号: 817176
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(CC#C)C)O
• Canonical SMILES: C#CCN(CC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C19H26N2O4/c1-5-11-20(2)14-19(23)10-7-12-21(18(19)22)13-15-8-6-9-16(24-3)17(15)25-4/h1,6,8-9,23H,7,10-14H2,2-4H3
• InChIKey: QVQAKQZDOXFBBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6189691
• LogD (pH = 7.4): 0.15341352
• Log P: 0.9493856
• 摩尔折射率: 96.3508 cm^3
• 极化性: 37.15684 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.1
• LOG S: -2.67
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8