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

• ChemBase编号: 844587
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: N1(CC(C(=O)NCc2noc(c2)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1noc(c1)C
• InChI: InChI=1S/C22H31N5O2/c1-17-13-20(25-29-17)14-24-22(28)19-3-2-10-27(16-19)21-6-11-26(12-7-21)15-18-4-8-23-9-5-18/h4-5,8-9,13,19,21H,2-3,6-7,10-12,14-16H2,1H3,(H,24,28)
• InChIKey: JXCLNBAIFBTOSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.892123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9248455
• LogD (pH = 7.4): -1.9185973
• Log P: 0.73957956
• 摩尔折射率: 113.5238 cm^3
• 极化性: 43.51056 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