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

• ChemBase编号: 552546
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CC)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-2-19(24)23-12-6-7-15(14-23)20(25)22-17-9-3-4-10-18(17)26-16-8-5-11-21-13-16/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3,(H,22,25)
• InChIKey: IFPGRPNTSIHFIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0170498
• LogD (pH = 7.4): 2.062903
• Log P: 2.0635345
• 摩尔折射率: 99.4753 cm^3
• 极化性: 38.01229 Å^3
• 极化表面积: 71.53 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: 1.53
• LOG S: -3.66
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4