N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-3-phenylbutanamide

• ChemBase编号: 454267
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(CO)CCCC1)CCNC(=O)CC(c1ccccc1)(C)C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,16-8-4-3-5-9-16)14-18(23)20-11-13-21-12-7-6-10-17(21)15-22/h3-5,8-9,17,22H,6-7,10-15H2,1-2H3,(H,20,23)
• InChIKey: BXRSJDOCHGKONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-3-phenylbutanamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-3-phenylbutanamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-3-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 15.071239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.39215675
• LogD (pH = 7.4): 1.3809685
• Log P: 2.2980382
• 摩尔折射率: 93.8328 cm^3
• 极化性: 36.8975 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7