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

• ChemBase编号: 435689
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: N1(CC(C(=O)NCc2onc(c2)CC)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCc1noc(c1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H33N5O2/c1-2-20-13-22(30-26-20)15-25-23(29)19-6-4-10-28(17-19)21-7-11-27(12-8-21)16-18-5-3-9-24-14-18/h3,5,9,13-14,19,21H,2,4,6-8,10-12,15-17H2,1H3,(H,25,29)
• InChIKey: FKVYKMIAUPZMLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3624947
• LogD (pH = 7.4): -1.3966166
• Log P: 1.2104535
• 摩尔折射率: 117.9922 cm^3
• 极化性: 45.348408 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.56
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7