N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 647747
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: N1(CC(C(=O)NCc2onc(c2)CC)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: CCc1noc(c1)CNC(=O)C1CCCN(C1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H34N4O2/c1-4-17-12-19(26-22-17)13-21-20(25)16-6-5-9-24(14-16)18-7-10-23(11-8-18)15(2)3/h12,15-16,18H,4-11,13-14H2,1-3H3,(H,21,25)
• InChIKey: NCZNPASLEPLDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.578148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.048371
• LogD (pH = 7.4): -1.5475817
• Log P: 1.4770358
• 摩尔折射率: 104.7039 cm^3
• 极化性: 40.339165 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.45
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4