1-(dimethyl-1,3-oxazole-5-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 455116
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2CCC(N3CCCCC3)(C(=O)N)CC2)c(nc(o1)C)C
• Canonical SMILES: O=C(c1oc(nc1C)C)N1CCC(CC1)(N1CCCCC1)C(=O)N
• InChI: InChI=1S/C17H26N4O3/c1-12-14(24-13(2)19-12)15(22)20-10-6-17(7-11-20,16(18)23)21-8-4-3-5-9-21/h3-11H2,1-2H3,(H2,18,23)
• InChIKey: XGXYPJLXNLYUKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.33459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2895448
• LogD (pH = 7.4): -1.5270237
• Log P: -0.83607423
• 摩尔折射率: 90.0886 cm^3
• 极化性: 34.271896 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -1.96
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3