N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 703615
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(CN(C(=O)C2CN(C3CCOCC3)CCC2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)C1CCCN(C1)C1CCOCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H29N3O3/c1-13-17(14(2)24-19-13)12-20(3)18(22)15-5-4-8-21(11-15)16-6-9-23-10-7-16/h15-16H,4-12H2,1-3H3
• InChIKey: JUIDMCGGIOLCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.008596
• LogD (pH = 7.4): -2.0156252
• Log P: 0.4407332
• 摩尔折射率: 94.1029 cm^3
• 极化性: 35.76446 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.61
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4