1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 846491
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c1-2-28-17-18(14-25-28)16-27-12-9-19(10-13-27)23(29)26-20-5-7-21(8-6-20)30-22-4-3-11-24-15-22/h3-8,11,14-15,17,19H,2,9-10,12-13,16H2,1H3,(H,26,29)
• InChIKey: BEMFMXSHFMBHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0813283
• LogD (pH = 7.4): 1.7349058
• Log P: 2.489338
• 摩尔折射率: 128.9958 cm^3
• 极化性: 44.64291 Å^3
• 极化表面积: 72.28 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: 2.25
• LOG S: -4.19
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6