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

• ChemBase编号: 603891
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-26-14-17(12-24-26)15-27-11-5-6-18(16-27)22(28)25-20-8-2-3-9-21(20)29-19-7-4-10-23-13-19/h2-4,7-10,12-14,18H,5-6,11,15-16H2,1H3,(H,25,28)
• InChIKey: SLIWKCDBIXQTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41569126
• LogD (pH = 7.4): 1.4040215
• Log P: 2.2884374
• 摩尔折射率: 124.0932 cm^3
• 极化性: 42.8035 Å^3
• 极化表面积: 72.28 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: 1.94
• LOG S: -3.9
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6