1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 688542
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C18H29N3O2/c1-14-7-5-8-15(20-14)11-19-12-18(23)9-6-10-21(16(18)22)13-17(2,3)4/h5,7-8,19,23H,6,9-13H2,1-4H3
• InChIKey: CFZWNBTYJPSPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(6-methyl-2-pyridinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78966314
• LogD (pH = 7.4): 0.8673355
• Log P: 1.2710708
• 摩尔折射率: 90.6042 cm^3
• 极化性: 35.915108 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.19
• LOG S: -2.84
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6