N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 549568
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)ocnc1
• Canonical SMILES: O=C(c1cnco1)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C22H36N4O2/c27-22(21-15-23-18-28-21)26(14-13-24-10-4-1-5-11-24)17-19-7-6-12-25(16-19)20-8-2-3-9-20/h15,18-20H,1-14,16-17H2
• InChIKey: CSQGFXZNDNAJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-5-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8489838
• LogD (pH = 7.4): -0.92652875
• Log P: 1.8858069
• 摩尔折射率: 112.2613 cm^3
• 极化性: 43.16501 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.81
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7