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

• ChemBase编号: 710259
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCc1ccccc1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C26H29N3O2/c30-26(28-23-10-12-24(13-11-23)31-25-9-4-16-27-20-25)22-14-18-29(19-15-22)17-5-8-21-6-2-1-3-7-21/h1-4,6-7,9-13,16,20,22H,5,8,14-15,17-19H2,(H,28,30)
• InChIKey: OGLUGYMQCJDCNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0323172
• LogD (pH = 7.4): 2.4369314
• Log P: 4.4378996
• 摩尔折射率: 124.6998 cm^3
• 极化性: 47.86384 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: 4.13
• LOG S: -5.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8