3-(3-ethyl-3-hydroxypiperidin-1-yl)-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 779740
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N(C(=O)CCN1CC(O)(CCC1)CC)c1c(cc(cc1)OC)C
• Canonical SMILES: CCC1(O)CCCN(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C18H28N2O3/c1-4-18(22)9-5-10-20(13-18)11-8-17(21)19-16-7-6-15(23-3)12-14(16)2/h6-7,12,22H,4-5,8-11,13H2,1-3H3,(H,19,21)
• InChIKey: UHAGFNCJVFGQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-3-hydroxypiperidin-1-yl)-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-(3-ethyl-3-hydroxypiperidin-1-yl)-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-(3-ethyl-3-hydroxypiperidin-1-yl)-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.30008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0740353
• LogD (pH = 7.4): 0.30828157
• Log P: 2.2737792
• 摩尔折射率: 93.2195 cm^3
• 极化性: 35.638996 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.38
• LOG S: -3.57
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6