N-(3,4-dimethylphenyl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide

• ChemBase编号: 697301
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H23N3O2/c1-14-5-6-16(12-15(14)2)21-19(23)22-10-7-17(8-11-22)24-18-4-3-9-20-13-18/h3-6,9,12-13,17H,7-8,10-11H2,1-2H3,(H,21,23)
• InChIKey: PCCVUNNSYQODPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide
• 别名: N-(3,4-dimethylphenyl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.803131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7179031
• LogD (pH = 7.4): 2.7851965
• Log P: 2.7861443
• 摩尔折射率: 95.3008 cm^3
• 极化性: 35.881153 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.1
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3