1-{[methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 790361
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(cc(o1)CN(C(=O)CN1CCC(C(=O)N)CC1)C)c1ncccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C18H23N5O3/c1-22(17(24)12-23-8-5-13(6-9-23)18(19)25)11-14-10-16(21-26-14)15-4-2-3-7-20-15/h2-4,7,10,13H,5-6,8-9,11-12H2,1H3,(H2,19,25)
• InChIKey: WYSINBJOYMPBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-[2-(methyl{[3-(2-pyridinyl)-5-isoxazolyl]methyl}amino)-2-oxoethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.106674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8994609
• LogD (pH = 7.4): -0.42050043
• Log P: -0.21499646
• 摩尔折射率: 96.0598 cm^3
• 极化性: 38.011597 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 1
• Log P: -1.84
• LOG S: -1.54
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6