methyl N-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 567678
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CNC(=O)OC)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C17H24N2O4/c1-23-17(22)18-12-16(21)19-9-7-14(8-10-19)15(20)11-13-5-3-2-4-6-13/h2-6,14-15,20H,7-12H2,1H3,(H,18,22)
• InChIKey: JWHFTUMKMWFKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.5515785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7826334
• LogD (pH = 7.4): 0.7826332
• Log P: 0.7826334
• 摩尔折射率: 86.2665 cm^3
• 极化性: 33.535297 Å^3
• 极化表面积: 78.87 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: 1.26
• LOG S: -2.61
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6