N-cyclopropyl-1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 817752
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(noc(c1)C)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1noc(c1)C)NC1CC1
• InChI: InChI=1S/C19H28N4O3/c1-13-11-17(21-26-13)19(25)22-9-6-16(7-10-22)23-8-2-3-14(12-23)18(24)20-15-4-5-15/h11,14-16H,2-10,12H2,1H3,(H,20,24)
• InChIKey: GOTVADRZFTWBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(5-methylisoxazol-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.479019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9744258
• LogD (pH = 7.4): -1.5623842
• Log P: 0.3593175
• 摩尔折射率: 98.7586 cm^3
• 极化性: 37.297398 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.28
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4