N-(2,5-dimethylphenyl)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propanamide

• ChemBase编号: 599283
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(NC(=O)CCN2CCC(Oc3cnccc3)CC2)c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-16-5-6-17(2)20(14-16)23-21(25)9-13-24-11-7-18(8-12-24)26-19-4-3-10-22-15-19/h3-6,10,14-15,18H,7-9,11-13H2,1-2H3,(H,23,25)
• InChIKey: HAMCJJUQPAVECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propanamide
• 别名: N-(2,5-dimethylphenyl)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.304609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19304901
• LogD (pH = 7.4): 1.5786936
• Log P: 2.800849
• 摩尔折射率: 104.9591 cm^3
• 极化性: 39.960083 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6