1-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 550533
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2onc(c2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1onc(c1)C)NCc1cccnc1
• InChI: InChI=1S/C22H31N5O2/c1-17-12-21(29-25-17)16-26-10-6-20(7-11-26)27-9-3-5-19(15-27)22(28)24-14-18-4-2-8-23-13-18/h2,4,8,12-13,19-20H,3,5-7,9-11,14-16H2,1H3,(H,24,28)
• InChIKey: NKEVJUKTRNTAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(3-methylisoxazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.351101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7983065
• LogD (pH = 7.4): -2.0571322
• Log P: 0.5099177
• 摩尔折射率: 113.3653 cm^3
• 极化性: 43.508472 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.31
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6