1-cyclobutanecarbonyl-N-[3-(pyridin-3-yloxy)propyl]piperidine-4-carboxamide

• ChemBase编号: 684108
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCCCOc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCCOc1cccnc1
• InChI: InChI=1S/C19H27N3O3/c23-18(21-10-3-13-25-17-6-2-9-20-14-17)15-7-11-22(12-8-15)19(24)16-4-1-5-16/h2,6,9,14-16H,1,3-5,7-8,10-13H2,(H,21,23)
• InChIKey: UFVRDVJNXIXPTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.449418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54775125
• LogD (pH = 7.4): 0.6166373
• Log P: 0.6176097
• 摩尔折射率: 94.621 cm^3
• 极化性: 36.864292 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.77
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7