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

• ChemBase编号: 364638
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c(onc1C)C)CNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1c(C)noc1C
• InChI: InChI=1S/C23H33N5O2/c1-17-22(18(2)30-26-17)14-25-23(29)20-6-4-10-28(16-20)21-7-11-27(12-8-21)15-19-5-3-9-24-13-19/h3,5,9,13,20-21H,4,6-8,10-12,14-16H2,1-2H3,(H,25,29)
• InChIKey: YLLSXQFATPTLSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.202761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7873833
• LogD (pH = 7.4): -1.8577546
• Log P: 0.7894778
• 摩尔折射率: 118.6375 cm^3
• 极化性: 45.271008 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: 0.7
• LOG S: -1.5
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6