1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 669322
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c1-2-28-17-18(14-25-28)16-27-13-4-3-7-22(27)23(29)26-19-8-10-20(11-9-19)30-21-6-5-12-24-15-21/h5-6,8-12,14-15,17,22H,2-4,7,13,16H2,1H3,(H,26,29)
• InChIKey: LEKRFKXSFIWLIC-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-2-carboxamide
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.6752626
• LogD (pH = 7.4): 2.8751533
• Log P: 2.956533
• 摩尔折射率: 128.5858 cm^3
• 极化性: 44.64278 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
• Acid pKa: 13.690821
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.37
• LOG S: -4.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6