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

• ChemBase编号: 591951
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(NC(=O)CCN2CCC(CC2)OCc2cnccc2)c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-17-5-6-18(2)21(14-17)24-22(26)9-13-25-11-7-20(8-12-25)27-16-19-4-3-10-23-15-19/h3-6,10,14-15,20H,7-9,11-13,16H2,1-2H3,(H,24,26)
• InChIKey: TUFRJJONQMWVQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.304612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42724043
• LogD (pH = 7.4): 1.2127662
• Log P: 2.834297
• 摩尔折射率: 110.063 cm^3
• 极化性: 41.81271 Å^3
• 极化表面积: 54.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.42
• 极化表面积: 54.46 Å^2