1-cyclopentyl-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 697375
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCCN1C1CCCC1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c26-22(21-9-3-4-15-25(21)18-6-1-2-7-18)24-17-10-12-19(13-11-17)27-20-8-5-14-23-16-20/h5,8,10-14,16,18,21H,1-4,6-7,9,15H2,(H,24,26)
• InChIKey: CAGJKLHHMLIEAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0540153
• LogD (pH = 7.4): 2.873026
• Log P: 3.8020937
• 摩尔折射率: 106.7344 cm^3
• 极化性: 41.2821 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: 4.27
• LOG S: -3.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5