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

• ChemBase编号: 413975
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC1)C1CCCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCCC1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H31N3O2/c28-24(19-13-16-27(17-14-19)21-6-3-1-2-4-7-21)26-20-9-11-22(12-10-20)29-23-8-5-15-25-18-23/h5,8-12,15,18-19,21H,1-4,6-7,13-14,16-17H2,(H,26,28)
• InChIKey: YWGKYDUBXBEDBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6961741
• LogD (pH = 7.4): 1.4115293
• Log P: 4.2240357
• 摩尔折射率: 116.3464 cm^3
• 极化性: 44.969437 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: 4.15
• LOG S: -4.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5