N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(2-methoxyphenoxy)acetamide

• ChemBase编号: 863245
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(CC(NC(=O)COc2c(OC)cccc2)CCC1)CC1CCCCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-25-19-11-5-6-12-20(19)26-16-21(24)22-18-10-7-13-23(15-18)14-17-8-3-2-4-9-17/h5-6,11-12,17-18H,2-4,7-10,13-16H2,1H3,(H,22,24)
• InChIKey: AZYHODOBXREJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(2-methoxyphenoxy)acetamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.153145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13710359
• LogD (pH = 7.4): 1.3535359
• Log P: 3.1511123
• 摩尔折射率: 102.7632 cm^3
• 极化性: 40.582336 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -3.1
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6