3-[4-(2-methoxyphenoxy)piperidin-1-yl]-N-(pyridin-3-yl)propanamide

• ChemBase编号: 509441
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(CCC(=O)Nc2cnccc2)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C20H25N3O3/c1-25-18-6-2-3-7-19(18)26-17-8-12-23(13-9-17)14-10-20(24)22-16-5-4-11-21-15-16/h2-7,11,15,17H,8-10,12-14H2,1H3,(H,22,24)
• InChIKey: UYBMPYZPAOGKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyphenoxy)piperidin-1-yl]-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-[4-(2-methoxyphenoxy)piperidin-1-yl]-N-(pyridin-3-yl)propanamide
• 别名: 3-[4-(2-methoxyphenoxy)piperidin-1-yl]-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.672941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.268256
• LogD (pH = 7.4): 0.5010651
• Log P: 1.6163349
• 摩尔折射率: 101.3399 cm^3
• 极化性: 38.947536 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7