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

• ChemBase编号: 533353
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)CC1NCCOC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC1COCCN1)CCc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-22-11-8-19(9-12-22)23(13-7-17-5-3-2-4-6-17)20(24)15-18-16-25-14-10-21-18/h2-6,18-19,21H,7-16H2,1H3
• InChIKey: RRYHROKQPBPFEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.090202
• LogD (pH = 7.4): -0.61668485
• Log P: 1.0437342
• 摩尔折射率: 100.6564 cm^3
• 极化性: 39.60874 Å^3
• 极化表面积: 44.81 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: 0.94
• LOG S: -2.52
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6