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

• ChemBase编号: 457823
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: C(=O)(C1CN(CCCc2ccccc2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)CCCc1ccccc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C26H29N3O2/c30-26(28-24-14-4-5-15-25(24)31-23-13-6-16-27-19-23)22-12-8-18-29(20-22)17-7-11-21-9-2-1-3-10-21/h1-6,9-10,13-16,19,22H,7-8,11-12,17-18,20H2,(H,28,30)
• InChIKey: QEQWMVGYMPXDFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1678609
• LogD (pH = 7.4): 2.515202
• Log P: 4.593807
• 摩尔折射率: 124.5458 cm^3
• 极化性: 47.86579 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8