1-cyclopentyl-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 819534
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(C1CN(C2CCCC2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c26-22(17-7-6-14-25(16-17)18-8-1-2-9-18)24-20-11-3-4-12-21(20)27-19-10-5-13-23-15-19/h3-5,10-13,15,17-18H,1-2,6-9,14,16H2,(H,24,26)
• InChIKey: JEMYZIANYKODRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.220761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0076705506
• LogD (pH = 7.4): 1.0104406
• Log P: 3.490806
• 摩尔折射率: 106.9904 cm^3
• 极化性: 41.28416 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5