6-oxo-1-(3-phenylpropyl)-N-[3-(pyridin-3-yloxy)propyl]piperidine-3-carboxamide

• ChemBase编号: 736313
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCCCOc2cnccc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCCOc1cccnc1
• InChI: InChI=1S/C23H29N3O3/c27-22-12-11-20(18-26(22)15-5-9-19-7-2-1-3-8-19)23(28)25-14-6-16-29-21-10-4-13-24-17-21/h1-4,7-8,10,13,17,20H,5-6,9,11-12,14-16,18H2,(H,25,28)
• InChIKey: GWKIKXJSQMKGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(3-phenylpropyl)-N-[3-(pyridin-3-yloxy)propyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(3-phenylpropyl)-N-[3-(pyridin-3-yloxy)propyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-(3-phenylpropyl)-N-[3-(3-pyridinyloxy)propyl]-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.83
• LOG S: -3.91
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.7582027
• LogD (pH = 7.4): 1.8270884
• Log P: 1.8280607
• 摩尔折射率: 111.7897 cm^3
• 极化性: 43.488464 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.402186
• 质子受体: 4
• 质子供体: 1