1-(oxane-4-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 334231
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1CCOCC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H27N3O4/c27-22(18-5-4-12-26(16-18)23(28)17-9-13-29-14-10-17)25-20-7-1-2-8-21(20)30-19-6-3-11-24-15-19/h1-3,6-8,11,15,17-18H,4-5,9-10,12-14,16H2,(H,25,27)
• InChIKey: GFMOGARTDIJRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxane-4-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(oxane-4-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: N-[2-(3-pyridinyloxy)phenyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7375191
• LogD (pH = 7.4): 1.7833728
• Log P: 1.7840043
• 摩尔折射率: 113.5991 cm^3
• 极化性: 43.509968 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -3.95
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5