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

• ChemBase编号: 757950
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(C1CN(Cc2n[nH]cc2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1n[nH]cc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c27-21(16-5-4-12-26(14-16)15-17-9-11-23-25-17)24-19-7-1-2-8-20(19)28-18-6-3-10-22-13-18/h1-3,6-11,13,16H,4-5,12,14-15H2,(H,23,25)(H,24,27)
• InChIKey: IFIAIWHJDYROFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2852837
• LogD (pH = 7.4): 1.9342482
• Log P: 2.2462332
• 摩尔折射率: 108.355 cm^3
• 极化性: 41.0439 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.32
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6