3-(1-cyclohexylpiperidin-4-yl)-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 695424
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H32N2O2/c1-25-20-9-5-6-18(16-20)22-21(24)11-10-17-12-14-23(15-13-17)19-7-3-2-4-8-19/h5-6,9,16-17,19H,2-4,7-8,10-15H2,1H3,(H,22,24)
• InChIKey: NLDBUIDJWWLTOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexylpiperidin-4-yl)-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-(1-cyclohexylpiperidin-4-yl)-N-(3-methoxyphenyl)propanamide
• 别名: 3-(1-cyclohexyl-4-piperidinyl)-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4815426
• LogD (pH = 7.4): 0.9420313
• Log P: 3.9723513
• 摩尔折射率: 103.3008 cm^3
• 极化性: 39.899197 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.38
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5