methyl (2S)-5-(4-acetyl-4-phenylpiperidin-1-yl)-2-amino-5-oxopentanoate

• ChemBase编号: 462243
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(CCN(C(=O)CC[C@@H](C(=O)OC)N)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](CCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)N
• InChI: InChI=1S/C19H26N2O4/c1-14(22)19(15-6-4-3-5-7-15)10-12-21(13-11-19)17(23)9-8-16(20)18(24)25-2/h3-7,16H,8-13,20H2,1-2H3/t16-/m0/s1
• InChIKey: XNXMTYGQYHCMIZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-5-(4-acetyl-4-phenylpiperidin-1-yl)-2-amino-5-oxopentanoate
• IUPAC传统名: methyl (2S)-5-(4-acetyl-4-phenylpiperidin-1-yl)-2-amino-5-oxopentanoate
• 别名: methyl (2S)-5-(4-acetyl-4-phenyl-1-piperidinyl)-2-amino-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53884643
• LogD (pH = 7.4): 0.8061306
• Log P: 0.946996
• 摩尔折射率: 94.2014 cm^3
• 极化性: 37.120434 Å^3
• 极化表面积: 89.7 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.98
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7