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

• ChemBase编号: 405378
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c22-13-15-4-1-2-11-21(15)18(23)20-14-6-8-16(9-7-14)24-17-5-3-10-19-12-17/h3,5-10,12,15,22H,1-2,4,11,13H2,(H,20,23)
• InChIKey: ZLDSGTRSYPFJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.815734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.780073
• LogD (pH = 7.4): 1.826771
• Log P: 1.8274087
• 摩尔折射率: 91.5795 cm^3
• 极化性: 34.876545 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.81
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4