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

• ChemBase编号: 491193
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1nc(oc1C)C)NC1CC1
• InChI: InChI=1S/C20H30N4O3/c1-13-18(21-14(2)27-13)20(26)23-10-7-17(8-11-23)24-9-3-4-15(12-24)19(25)22-16-5-6-16/h15-17H,3-12H2,1-2H3,(H,22,25)
• InChIKey: NGBZVBZDTPUTJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.502926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2801843
• LogD (pH = 7.4): -1.8807942
• Log P: 0.059728228
• 摩尔折射率: 102.4667 cm^3
• 极化性: 39.053757 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: -1.29
• LOG S: -2.14
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4