3-(3-methylphenoxymethyl)-N-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 677083
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CC(COc2cc(ccc2)C)CCC1)Nc1cnccc1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C19H23N3O2/c1-15-5-2-8-18(11-15)24-14-16-6-4-10-22(13-16)19(23)21-17-7-3-9-20-12-17/h2-3,5,7-9,11-12,16H,4,6,10,13-14H2,1H3,(H,21,23)
• InChIKey: OISWPEWJVIKVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenoxymethyl)-N-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(3-methylphenoxymethyl)-N-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: 3-[(3-methylphenoxy)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0481615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7492988
• LogD (pH = 7.4): 2.774537
• Log P: 2.7748804
• 摩尔折射率: 94.9788 cm^3
• 极化性: 35.959152 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.08
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4