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

• ChemBase编号: 314688
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(cc(o1)CNC(=O)C1CN(CC(=O)N)CCC1)c1ncccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H21N5O3/c18-16(23)11-22-7-3-4-12(10-22)17(24)20-9-13-8-15(21-25-13)14-5-1-2-6-19-14/h1-2,5-6,8,12H,3-4,7,9-11H2,(H2,18,23)(H,20,24)
• InChIKey: JKRKKQHCGMHQTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.445801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2393808
• LogD (pH = 7.4): -0.6170024
• Log P: -0.28276506
• 摩尔折射率: 91.0091 cm^3
• 极化性: 36.17379 Å^3
• 极化表面积: 114.35 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: 2
• Log P: -1.64
• LOG S: -1.61
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6