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

• ChemBase编号: 659175
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: C(=O)(N(C(c1nocc1)C)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)CC(=O)N)C)c1ccon1
• InChI: InChI=1S/C14H22N4O3/c1-10(12-5-8-21-16-12)17(2)14(20)11-3-6-18(7-4-11)9-13(15)19/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H2,15,19)
• InChIKey: POBLMGAXZVDNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(3-isoxazolyl)ethyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.820058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4167826
• LogD (pH = 7.4): -0.9102368
• Log P: -0.686015
• 摩尔折射率: 77.9187 cm^3
• 极化性: 29.84094 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.39
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5