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

• ChemBase编号: 567831
• 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)C1CN(CC(=O)N)CCC1)C)c1ncccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C18H23N5O3/c1-22(18(25)13-5-4-8-23(10-13)12-17(19)24)11-14-9-16(21-26-14)15-6-2-3-7-20-15/h2-3,6-7,9,13H,4-5,8,10-12H2,1H3,(H2,19,24)
• InChIKey: VDLVOKSOXXNRSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0178032
• LogD (pH = 7.4): -0.39449877
• Log P: -0.05908899
• 摩尔折射率: 95.9058 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: -1.35
• LOG S: -1.96
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6