1-(oxan-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 328425
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c26-22(17-5-4-12-25(16-17)18-9-13-27-14-10-18)24-20-7-1-2-8-21(20)28-19-6-3-11-23-15-19/h1-3,6-8,11,15,17-18H,4-5,9-10,12-14,16H2,(H,24,26)
• InChIKey: DABGIXMPZCMYER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.219719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3784807
• LogD (pH = 7.4): -0.22139925
• Log P: 2.0972903
• 摩尔折射率: 109.0527 cm^3
• 极化性: 41.973106 Å^3
• 极化表面积: 63.69 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: 1.49
• LOG S: -3.38
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5