1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 640892
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(Cc1cnccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C18H29N3O2/c1-17(2,3)13-21-10-6-8-18(23,16(21)22)14-20(4)12-15-7-5-9-19-11-15/h5,7,9,11,23H,6,8,10,12-14H2,1-4H3
• InChIKey: QTEDUQCSJVXKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(3-pyridinylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2518597
• LogD (pH = 7.4): 0.52158856
• Log P: 1.4412767
• 摩尔折射率: 91.8296 cm^3
• 极化性: 35.990765 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -1.16
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6