1-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 636901
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)nocc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1nocc1)NCc1ccccn1
• InChI: InChI=1S/C21H27N5O3/c27-20(23-14-17-5-1-2-9-22-17)16-4-3-10-26(15-16)18-6-11-25(12-7-18)21(28)19-8-13-29-24-19/h1-2,5,8-9,13,16,18H,3-4,6-7,10-12,14-15H2,(H,23,27)
• InChIKey: DEWGLJTYWQYDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(isoxazol-3-ylcarbonyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.051082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.072884
• LogD (pH = 7.4): -1.6652433
• Log P: 0.28246424
• 摩尔折射率: 108.3312 cm^3
• 极化性: 41.260307 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.54
• LOG S: -0.79
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5