2-(3-hydroxypiperidin-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 338856
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)CN1CC(O)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CN1CCCC(C1)O)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22-13-10-19(11-14-22)24(15-9-18-6-3-2-4-7-18)21(26)17-23-12-5-8-20(25)16-23/h2-4,6-7,19-20,25H,5,8-17H2,1H3
• InChIKey: CRAPKDVGPQQRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• 别名: 2-(3-hydroxy-1-piperidinyl)-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.636591
• LogD (pH = 7.4): -0.2760326
• Log P: 1.1239653
• 摩尔折射率: 106.0105 cm^3
• 极化性: 41.37869 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.01
• LOG S: -3.54
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6